SAR Categories in Support of SNURs for

43 Chemical Substances

EPA Docket: EPA-HQ-OPPT-2014-0166
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SAR Aliphatic Amines 8/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.6016 (log Kow) + 0.4479 

The LC50 is in millimoles per liter (mM/L); N = 117 + 23; and the Coefficient of Determination (R2

) 

= 0.7609. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish 96-h LC50

y = -0.6016x + 0.4479

R2

 = 0.7609

n = 117 + 23

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-5.0 -4.0 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

For aliphatic amines with log Kow values greater than 7.0, a test duration of greater than 96 hours 

may be required for proper expression of toxicity. Also, if the toxicity value obtained by the use of 

this equation exceeds the water solubility of the compound (measured or estimated), mortalities 

greater than 50% would not be expected in a saturated solution during an exposure period of 96 

hours. 

DATA: 

Page 11 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

100-97-0 Hexamethylenetetramine 140 2.5 -4.2 49800 2.55 DUL

102-71-6 Triethanolamine 149 -1.5 -2.5 -1 11800 1.90 Hansch et al., 1995 DUL

CBI CBI 252 -0.9 -1.9 585 0.37 P91-____

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 4710 1.65 Hansch & Leo, 1985 DUL

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 220 0.56 Hansch et al., 1995 DUL

141-43-5 2-Aminoethanol 61 -1.3 -1.6 -1.31 2070 1.53 Hansch & Leo, 1985 DUL

140-31-8 1-(2-Aminoethyl)piperazine 129 -0.6 -1.6 2190 1.23 DUL

103-76-4

1-(2-Hydroxyethyl) 

piperazine 130 -0.68 -1.6 6410 1.69 DUL

5407-04-5

3-Dimethylaminopropyl 

chloride hydrochloride 158 3.1 -1.5 133 -0.07 DUL

7209-38-3

1,4-Bis (3-aminopropyl) 

piperazine 200 -1.4 -1.4 -1.43 3100 1.19 DUL

CBI CBI 208 0.09 -1.4 3900 1.27 P00-____

622-40-2

4-(2-Hydroxyethyl) 

morpholine 131 -0.45 -1.3 2710 1.32 DUL

78-90-0 1,2-Propane diamine 74 -0.91 -1.2 1010 1.14 DUL

78-96-6 Isopropanol amine 75 -0.99 -1.2 -0.96 2520 1.53 Hansch & Leo, 1985 DUL

CBI CBI 317 -3.2 -1.2 75 -0.63 P95-____

109-76-2 1,3-Propane diamine 74 -1.5 -1.1 -1.43 1190 1.21 Hansch et al., 1995 DUL

109-85-3 2-Methoxyethylamine 75 -0.67 -0.91 524 0.84 DUL

110-73-6 2-(Ethylamino) ethanol 89 -0.46 -0.66 1480 1.22 DUL

CBI CBI 249 -0.25 -0.6 677 0.43 P95-____

109-01-3 1-Methylpiperazine 100 -0.099 -0.59 2300 1.36 DUL

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 380 0.64 Hansch & Leo, 1985 Calamari et al., 1980

280-57-9

1,4-Diazabicyclo (2,2,2) 

octane 112 0.69 -0.49 1730 1.19 DUL

109-07-9 2-Methylpiperazine 100 -0.44 -0.38 2240 1.35 DUL

107-29-9 Acetaldoxime 59 -0.14 -0.21 -0.13 76 0.11 Hansch et al., 1995 DUL

124-40-3 Dimethylamine 45 -0.51 -0.17 -0.38 118 0.42 Hansch & Leo, 1985 Calamari et al., 1980

59-97-2 Tolazoline hydrochloride 197 MF -0.16 354 0.25 DUL

75-04-7 Ethylamine 45 -0.14 -0.15 -0.13 227 0.70 Hansch & Leo, 1985 U.S. EPA, 1990 (ERL-D)

22104-62-7

4-Dimethylamino-3-methyl2-butanone 129 0.34 -0.12 8.5 -1.18 DUL

100-37-8 N,N-Diethylethanolamine 117 0.48 0.05 1780 1.18 DUL

CBI CBI 135 0.2 0.15 390 0.46 P91-____

107-11-9 Allylamine 57 -0.09 0.21 0.03 27 -0.32 Hansch & Leo, 1985 Bridie et al., 1979

141-91-3 2,6-Dimethylmorpholine 115 0.73 0.28 387 0.53 DUL

107-10-8 Propylamine 59 0.39 0.34 0.48 308 0.72 Hansch & Leo, 1985 DUL

CBI CBI 238 0 0.41 250 0.02 P91-____

6921-29-5 Tripropargylamine 131 0.19 0.67 1.27 296 0.35 Hansch et al., 1995 DUL

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 270 0.57 Hansch & Leo, 1985 Calamari et al., 1980

13952-84-6 (+-)-sec-Butylamine 73 0.74 0.76 0.74 275 0.58 Hansch & Leo, 1985 DUL

6948-86-3

N,N-Bis(2,2-diethoxyethyl) 

methylamine 263 1.4 0.78 637 0.38 DUL

6948-86-3

N,N-Bis(2,2-diethoxyethyl) 

methylamine 263 1.4 0.78 634 0.38 DUL

109-89-7 Diethylamine 73 0.54 0.81 0.58 855 1.07 Hansch & Leo, 1985 DUL

109-89-7 Diethylamine 73 0.54 0.81 0.58 182 0.40 Hansch & Leo, 1985 Calamari et al., 1980

109-73-9 Butylamine 73 0.92 0.83 0.97 268 0.56 Hansch & Leo, 1985 DUL

96-80-0

2-(Diisopropylamino) 

ethanol 145 1.1 0.88 201 0.14 DUL

100-64-1 Cyclohexanone oxime 113 1.2 0.91 0.84 208 0.26 TSCATS DUL

105-14-6

5-Diethylamino-2-

pentanone 157 0.57 0.94 336 0.33 DUL

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 4 -1.61 Hansch & Leo, 1985 Edsall, 1991

65-30-5 Nicotine sulfate 419 MF 1 1.17 12.2 -1.54 Hansch & Leo, 1985 DUL

65-30-5 Nicotine sulfate 419 MF 1 1.17 15.6 -1.43 Hansch & Leo, 1985 DUL

100-46-9 Benzylamine 107 1.1 1.1 1.09 102 -0.02 Hansch & Leo, 1985 U.S. EPA, 1990 (ERL-D)

2759-28-6 1-Benzylpiperazine 176 1.8 1.1 47.4 -0.57 DUL

127-06-0 Acetone oxime 73 0.12 1.2 0.12 558 0.88 Pomona, 1987 DUL

598-74-3

(+-)-1,2-

Dimethylpropylamine 87 1.1 1.2 284 0.51 DUL

5813-64-9

2,2-Dimethyl-1-

propylamine 87 1.2 1.2 475 0.74 DUL

110-58-7 Amylamine 87 1.5 1.3 1.49 177 0.31 Hansch & Leo, 1985 DUL

34274-04-9

N-(3-Methoxypropyl)-3,4,5-

trimethoxybenzylamine 269 0.05 1.3 136 -0.30 DUL

124-02-7 Diallylamine 97 0.63 1.5 1.11 20 -0.69 Hansch & Leo, 1985 Bridie et al., 1979

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 90 -0.04 Hansch & Leo, 1985 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.6 1.4 196 0.29 Hansch & Leo, 1985 Calamari et al., 1980

96-29-7 2-Butanone oxime 87 0.36 1.7 0.63 843 0.99 Chem Inspect Test Inst, 1992 DUL

15673-00-4 3,3-Dimethylbutylamine 101 1.7 1.7 602 0.78 DUL

7250-67-1

1-(2-Chloroethyl) 

pyrrolidine Hydrochloride 170 1.4 1.7 153 -0.05 DUL

111-26-2 Hexylamine 101 2 1.8 2.06 56.6 -0.25 Hansch & Leo, 1985 DUL

103-83-3 N,N-Dimethylbenzylamine 135 2 1.8 1.98 37.8 -0.55 Hansch & Leo, 1985 DUL

60-13-9 Amphetamine sulfate 369 1.8 1.8 1.76 28.8 -1.11 Hansch & Leo, 1985; SangsterDUL

80-52-4 1,8-Diamino-p-menthane 170 1.2 1.9 65.3 -0.42 DUL

14321-27-8 N-Ethylbenzylamine 135 2 2 1.8 57.1 -0.37 Sangster, 1993 DUL

111-68-2 n-Heptylamine 115 2.5 2.3 2.57 21.8 -0.72 Hansch & Leo, 1985 DUL

768-94-5 1-Adamantanamine 151 2 2.4 2.44 25 -0.78 Hansch & Leo, 1985 DUL

CBI CBI 198 2.7 2.4 3.23 -1.79 P85-____

Page 12 of 148
CBI CBI 198 2.7 2.4 6.8 -1.46 P85-____

CBI CBI 198 2.7 2.4 12 -1.22 P85-____

CBI CBI 198 2.7 2.4 10.2 -1.29 P85-____

107-45-9 tert-Octylamine 129 2.4 2.6 24.6 -0.72 DUL

CBI CBI 238 MF 2.6 3.4 -1.85 P__-____

CBI CBI 494 1.2 2.6 5.8 33 -1.18 HPLC P92-____

693-16-3 1-Methylheptylamine 129 2.8 2.7 5.11 -1.40 DUL

693-16-3 1-Methylheptylamine 129 2.8 2.7 5.28 -1.39 DUL

111-86-4 Octylamine 129 3 2.8 2.9 5.19 -1.40 Sangster, 1993 DUL

111-92-2 Dibutylamine 129 2.7 2.8 2.83 37 -0.54 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 212 2.4 2.9 1100 0.72 P93-____

102-69-2 Tripropylamine 143 2.8 3 2.79 50.9 -0.45 Hansch & Leo, 1985 DUL

CBI CBI 200 1.9 3.1 778 0.59 P89-____

112-20-9 Nonylamine 143 3.6 3.3 2.16 -1.82 DUL

91-65-6

N,NDiethylcyclohexylamine 155 3 3.3 21.4 -0.86 DUL

CBI CBI 392 MF 3.71 0.59 -2.82 P87-____

2016-57-1 n-Decylamine 157 4.1 3.8 1.03 -2.18 U.S. EPA, 1990 (ERL-D)

2016-57-1 n-Decylamine 157 4.1 3.8 1.04 -2.18 DUL

CBI CBI 278 4.3 3.8 3.17 4.6 -1.78 Unknown P00-____

7307-55-3 Undecylamine 171 4.6 4.3 0.21 -2.91 DUL

CBI CBI 217 4.9 4.4 0.21 -3.01 P85-____

CBI CBI 217 4.9 4.4 0.66 -2.52 P85-____

CBI CBI 217 4.9 4.4 0.72 -2.48 P85-____

CBI CBI 217 4.9 4.4 3.7 0.65 -2.52 Unknown P96-____

CBI CBI 217 4.9 4.4 3.7 0.6 -2.56 Unknown P96-____

CBI CBI 217 4.9 4.4 3.7 0.2 -3.04 Unknown P96-____

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.22 -2.99 8(e)-3587

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.7 -2.49 8(e)-3587

29873-30-1 N-Decylthioamine 217 4.9 4.4 0.77 -2.45 8(e)-3587

CBI CBI 228 4.9 4.4 13 -1.24 P94-____

CBI CBI 228 4.9 4.4 39 -0.77 P94-____

CBI CBI 253 4.9 4.4 0.11 -3.36 P85-____

CBI CBI 253 4.9 4.4 0.345 -2.87 P96-____

CBI CBI 253 4.9 4.4 0.38 -2.82 P96-____

CBI CBI 300 3.8 4.5 0.71 -2.63 P91-____

CBI CBI 367 4.1 4.5 2.8 -2.12 P90-____

143-16-8 Di-n-hexylamine 185 4.8 4.7 0.78 -2.38 DUL

56296-78-7 Fluoxetin hydrochloride 346 4.1 4.7

3.82; 

4.05 0.49 -2.85

Unknown; Adlard, M et al., 

1995 8(e)-15316

CBI CBI 411 6.8 4.7 0.33 -3.10 P02-____

124-22-1 Dodecyamine 185 5.2 4.8 0.103 -3.25 DUL

52898-18-7

1,3-Propanediamine, N- 3-

(dodecyloxy)propyl - 301 4.1 5 0.033 -3.96 8(e)-14601

NK

Hydrogenated 

cocoamidopropyldiethylami

ne-N-oxide 343 3 5.1 0.75 -2.66 8(e)-14655

CBI CBI 940 2.4 5.2 0.28 -3.53 P05-____

2869-34-3 Tridecylamine 199 5.7 5.3 0.0654 -3.48 DUL

CBI CBI 259 5.7 5.3 0.55 -2.67 T94-____

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 0.84 -2.40 SIDS, 1998

CBI CBI 295 MF 5.7 3.8 100 -0.47 HPLC P00-____

CBI CBI 316 5.7 5.7 4.9 1.466 -2.33 PMN est. P91-____

SAR Data Not Included in Regression Equation:

2706-56-1 2-(2-Aminoethyl) pyridine 122 -0.21 0.02 0.08 * Hansch & Leo, 1985 DUL

CBI CBI 341 3.7 4.4 4.4 * Unknown P03-____

CBI CBI 481 5.5 6.5 *4.4 *-2.04 CBI

CBI CBI 481 5.5 6.5 *13 *-1.57 CBI

CBI CBI 1527 7.1 6.7 *2.5 *-2.79 P98-____

CBI CBI 1527 7.1 6.7 *2.9 *-2.72 P98-____

CBI CBI 509 7.1 6.9 *1 *-2.71 CBI

CBI CBI 509 7.1 6.9 *7.9 *-1.81 CBI

CBI CBI 377 8.4 7.1 *2.3 *-2.21 P00-____

CBI CBI 501 7.1 7.1 *0.13 *-3.59 P98-_____

CBI CBI 501 7.1 7.1 *0.28 *-3.25 P98-_____

95-38-5

2-(8-Heptadecenyl)-4,5-

dihydro-1H-imidazole-1-

ethanol 351 7.9 7.5 *0.3 *-3.07 8(e)-4252

CBI CBI 439 5.7 7.5 *0.13 *-3.53 P97-____

CBI CBI 469 7.9 7.5 *0.45 *-3.02 P90-____

CBI CBI 494 8.6 8.1 0.82 -2.78 P05-____

CBI CBI 284 8.6 8.1 *0.44 *-2.81 P92-____

CBI CBI 582 MF 8.2 * P90-____

CBI CBI 423 8.7 9.1 *0.43 *-2.99 P00-____

CBI CBI 961 14.8 9.6 * P89-____

CBI CBI 565 14 13 *2.3 *-2.39 P91-____

CBI CBI 676 11 13 *0.525 *-3.11 P91-____

CBI CBI 1066 16 14 * P98-____

CBI CBI 1066 16 14 *4.4 *-2.38 P98-____

Page 13 of 148
Data Not Included in SAR:

333-18-6

Ethylenediamine 

dihydrochloride 133 MF -3.4 >100 >-0.12 Ewell et al., 1986

CBI CBI 503 3.3 -0.47 0.2 >2400 >0.68 CBI CBI

CBI CBI 503 3.3 -0.47 0.2 >2100 >0.62 CBI CBI

CBI CBI 262 0.1 0.35 >500 >0.28 P91-____

CBI CBI 189 0.52 0.86 >100 >-0.39 P05-____

CBI CBI 489 3.3 1.9 >101 >-0.68 P02-____

CBI CBI 451 2 3.8 >99 >-0.66 P93-____

CBI CBI 428 5.6 <0.1 <-3.63 8(e)-______

27136-73-8

2-(Heptadecenyl)-4,5-

dihydro-1H-imidazole-1-

ethanol 351 7.8 7.5 0.22 to 0.5 -3.2 to -2.85

CBI CBI 284 8.6 8.1 0.56 to 0.75 -2.71 to -2.58 P92-____

* indicates no effects at saturation

REFERENCES: 

Bridie AL, Wolff CJM, and Winter M. 1979. The acute toxicity of some petrochemicals to goldfish. 

Water Research 13:623-626. [A summary of studies also listed in the ‘Reference’ section.] 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of 

organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five 

volumes have different author sequence & publication years] 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9: 753-762. [A summary of studies also 

listed in the ‘Reference’ section.] 

Edsall, CC. 1991. Acute toxicities to larval Rainbow trout of representative compounds detected 

in Great Lake fish. Bull. Env. Contam. Toxicol. 46(2):173-178. 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution 

of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 11th SIAM. N,N-Dimethyol 

dodecyamine. Sponsor country: Germany. [SIDS] 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Page 14 of 148
SAR Aliphatic Amines 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.5119 (log Kow) - 0.7278 

The LC50 is in millimoles per liter (mM/L); N = 44 + 15; and the Coefficient of Determination (R2

) 

= 0.554. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Daphnia 48-h LC50

y = -0.5119x - 0.7278

R2

 = 0.5405

n = 43 + 16

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

For aliphatic amines with log Kow values greater than 5.0, a test duration of greater than 48 hours 

may be required for proper expression of toxicity. Also, if the acute toxicity value obtained by the 

use of this equation exceeds the water solubility of the compound (measured or estimated), 

significant mortalities would not be expected in a saturated solution during an exposure period of 

48 hours. 

DATA: 

Page 15 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 773 -7.6 -2.4 1.6 -2.68 P95-____

CBI CBI 144 -0.8 -2.2 1760 1.09 P90-____

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 55 -0.28 Hansch & Leo, 1985 Le Blanc, 1980

111-42-2 Diethanolamine 105 -1.5 -1.7 -1.43 131 0.10 Hansch & Leo, 1985 Cowgill et al., 1985

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 26.5 -0.35 Hansch et al., 1995 Van Leeuwen et al., 1985

CBI CBI 317 -3.2 -1.2 1.7 -2.27 P95-____

74-89-5 Methylamine 31 -0.7 -0.64 -0.57 280 0.96 Hansch & Leo, 1985 Kuhn et al., 1989

CBI CBI 249 -0.25 -0.6 10.5 -1.38 P95-____

124-40-3 Dimethylamine 45 -0.51 -0.17 -0.38 50 0.05 Hansch & Leo, 1985 Van Leeuwen et al., 1985

CBI CBI 163 0.4 0.05 450 0.44 P03-____

CBI CBI 135 0.2 0.15 230 0.23 P91-____

CBI CBI 3.3 -0.47 0.2 117 1.55 Unknown CBI

CBI CBI 205 MF 0.2 51 -0.60 P96-____

CBI CBI 262 0.1 0.35 90 -0.46 P91-____

CBI CBI 143 1.1 0.4 42 -0.53 P91-____

CBI CBI 238 0 0.41 77 -0.49 P91-____

109-89-7 Diethylamine 73 0.54 0.81 0.58 56 -0.12 Hansch & Leo, 1985 Van Leeuwen et al., 1985

CBI CBI 154 0.37 0.95 46 -0.52 P94-____

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 0.2 -2.91 Hansch & Leo, 1985 Smith, 1988

CBI CBI 157 1 1.2 4.3 -1.56 P83-____

CBI CBI 438 MF 2.2 1.18 -2.57 P87-____

CBI CBI 198 2.7 2.4 3.8 -1.72 P85-____

CBI CBI 198 2.7 2.4 4.51 -1.64 P85-____

CBI CBI 494 1.2 2.6 5.8 7.72 -1.81 HPLC P92-____

CBI CBI 173 1.3 2.7 15 -1.06 P88-____

CBI CBI 360 2.8 0.3 -3.08 8(e)-_____

CBI CBI 212 2.4 2.9 21 -1.00 P93-____

CBI CBI 200 1.9 3.1 10 -1.30 P89-____

54739-18-3 Fluvoxamine 318 3.1 0.84 -2.58 Henry et al., 2004

59729-33-8 Citalopram 324 3.7 3.9 -1.92 Henry et al., 2004

CBI CBI 278 4.3 3.8 3.17 5.2 -1.73 P00-____

54739-18-3 Paroxetine 329 4 0.58 -2.75 Henry et al., 2004

29873-30-1 N-Decylthioethylamine 217 4.9 4.4 0.045 -3.68 8(e)-3588

29873-30-1 N-Decylthioethylamine 217 4.9 4.4 0.034 -3.80 8(e)-3587

CBI CBI 217 4.9 4.4 3.7 0.03 -3.86 Unknown P85-____

CBI CBI 217 4.9 4.4 3.7 0.05 -3.64 Unknown P85-____

CBI CBI 217 4.9 4.4 3.7 0.03 -3.86 Unknown P96-____

CBI CBI 228 4.9 4.4 7.5 -1.48 P94-____

CBI CBI 253 4.9 4.4 0.033 -3.88 P85-____

CBI CBI 253 4.9 4.4 0.018 -4.15 P96-____

36362-09-1

2-(Decyl thio)-ethanamine 

hydrochloride 254 4.9 4.4 0.033 -3.89 8(e)-3307

54910-89-3 Fluoxetine 309 4.7 0.51 -2.78 Henry et al., 2004

CBI CBI 411 6.8 4.7 0.17 -3.38 P02-____

SAR Data Not Included in Regression Equation:

CBI CBI 341 3.7 4.4 4.4 * * Unknown P03-____

NK

Hydrogenated 

cocoamidopropyldiethylami

ne-N-oxide 343 3 5.1 *0.96 *-2.55 8(e)-14655

79617-96-2 Sertraline 306 5.3 *0.12 *-3.41 Henry et al., 2004

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 *0.083 *-3.41 SIDS, 1998

CBI CBI 295 MF 5.7 3.8 *0.012 *-4.39 HPLC P00-____

CBI CBI 295 MF 5.7 3.8 *0.51 *-2.76 HPLC P00-____

CBI CBI 316 5.7 5.7 4.9 *8.88 *-1.55 PMN est. P91-____

CBI CBI 323 5.6 5.7 *27 *-1.08 P95-____

CBI CBI 377 8.4 7.1 *0.065 *-3.76 P00-____

CBI CBI 439 5.7 7.5 *0.032 *-4.14 P97-____

CBI CBI 469 7.9 7.5 *0.23 *-3.31 P90-____

CBI CBI 614 11 7.5 *0.13 *-3.67 P90-____

CBI CBI 494 8.6 8.1 0.79 *-2.80 P05-____

CBI CBI 423 8.7 9.1 *0.04 *-4.02 P00-____

CBI CBI 565 14 13 *0.97 *-2.77 P91-____

CBI CBI 676 11 13 *0.55 *-3.09 P91-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 270 0.15 P-05-____

* indicates no effects at saturation

REFERENCES: 

Cowgill UM, Takahashi IT, and Applegath SL. 1985. A comparison of the effect of four benchmark 

chemicals on Daphnia magna and Ceriodaphnia dubia/ affinis tested at two different 

temperatures. [A summary of studies also listed in the ‘Reference’ section.] 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution 

of the acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Page 16 of 148
Gersich FM, Millazzo DP, and Voos-Esquivel C. 1988. An invertebrate life-cycle study of the 

toxicity of Daphnia magna Straus. Mammalian and Environmental Toxicology Research 

Laboratory. Dow Chemical Company. Study ID: ES-DR-0065-5425-6. [A summary of studies also 

listed in the ‘Reference’ section.] 

Henry et al., 2004. Acute and chronic toxicity of five selective serotonin reuptake inhibitors to 

Ceriodaphnia dubia. Env Tox & Chem 23:2229-2233. 

 

LeBlanc GA. 1980. Acute Toxicity of priority pollutants to water flea (Daphnia magna). Bulletin of 

Environmental Contamination and Toxicology 24:684-691. [A summary of studies also listed in 

the ‘Reference’ section.] 

Lilius et al., 1995. Toxicity comparison of D. magna and D. pulex. Env Tox & Chem 14:2085-

2088. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 

Smith SB, Perry CM. 1988. Toxicity of six heterocyclic nitrogen compounds to Daphnia pulex. 

Bull. Environ. Contam. Toxicol. 41(4):604-608. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Van Leeuwen CJ, MASS-Diepeveen JL, Niebeek G, Vergouw WHA, Griffioen PS, and Luijken 

MW. 1985. Aquatic toxicological aspects of dithiocarbamates and related compounds. I. Shortterm toxicity tests. Aquatic Toxicology 7:145-164. [A summary of studies also listed in the 

‘Reference’ section.] 

Page 17 of 148
SAR Aliphatic Amines 8/2008 

GREEN ALGAE 96-h EC50

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.3708 (log Kow) -1.3744 

The EC50 is in millimoles per liter (mM/L); N = 49 + 10; and the Coefficient of Determination (R2

) 

= 0.306. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal 96-h EC50

y = -0.3708x - 1.3744

R2

 = 0.306

n = 49 + 10

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 18 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 773 -7.6 -2.4 0.02 -4.59 P95-____

107-15-3 Ethylenediamine 60 -1.2 -1.6 -2.04 61 0.01 Hansch et al., 1995 Van Leeuwen et al., 1985

CBI CBI 132 -0.7 -1.5 27 -0.69 P94-____

CBI CBI 317 -3.2 -1.2 0.05 -3.80 P95-____

CBI CBI 329 -0.85 2.2 -2.17 P94-____

CBI CBI 89 -0.6 -0.74 480 0.73 P91-____

CBI CBI 249 -0.25 -0.6 6.2 -1.60 P95-____

CBI CBI 249 -0.25 -0.6 7.3 -1.53 P95-_____

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 28 -0.49 Hansch & Leo, 1985 Calamari et al., 1980

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 30 -0.18 Hansch & Leo, 1985 Van Leeuwen et al., 1985

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 9 -0.70 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 163 0.4 0.05 0.27 -2.78 P03-____

CBI CBI 135 0.2 0.15 36 -0.57 P91-____

CBI CBI 143 1.1 0.4 16 -0.95 P91-____

CBI CBI 238 0 0.41 38 -0.80 P91-____

CBI CBI 185 0.64 0.71 -2.42 8(e)-____

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 16 -0.66 Hansch & Leo, 1985 Calamari et al., 1980

13952-84-6 (+-)-sec-Butylamine 73 0.74 0.76 0.74 275 0.58 Hansch & Leo, 1985 8(e)-14540

109-89-7 Diethylamine 73 0.54 0.81 0.58 56 -0.12 Hansch & Leo, 1985 Van Leeuwen et al., 1985

109-89-7 Diethylamine 73 0.54 0.81 0.58 20 -0.56 Hansch & Leo, 1985 Calamari et al., 1980

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 20 -0.69 Hansch et al., 1995 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.6 1.4 20 -0.70 Hansch et al., 1995 Calamari et al., 1980

CBI CBI 438 MF 2.2 0.21 -3.32 P87-____

98-94-2 Dimethylcyclohexylamine 127 2.1 2.3 0.31 -2.61 8(e)-14542

CBI CBI 161 2.7 2.4 1.04 -2.19 P85-____

CBI CBI 198 2.7 2.4 1 -2.30 P85-____

CBI CBI 592 6.5 2.5 0.14 -3.63 P88-____

CBI CBI 238 MF 2.6 4 -1.77 P91-____

CBI CBI 173 1.3 2.7 1.8 -1.98 P88-____

111-86-4 Octylamine 129 3 2.8 2.9 0.12 -3.03 Sangster, 1993 8(e)-14541

111-86-4 Octylamine 129 3 2.8 2.9 0.22 -2.77 Sangster, 1993 U.S.EPA, 1990 (ERL-D)

111-92-2 Dibutylamine 129 2.7 2.8 2.8 19 -0.83 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 360 2.8 0.114 -3.50 8(e)-____

102-06-7 N,N'-Diphenyl-guanidine 211 MF 2.9 2.6 -1.91 8(e)-13109

CBI CBI 212 2.4 2.9 0.25 -2.93 P93-____

CBI CBI 487 3.4 3 28 -1.24 P02-____

CBI CBI 200 1.9 3.1 2.9 -1.84 P89-____

49745-95-1 Dobutamine hydrochloride 338 2.5 3.5 0.76 -2.65 8(e)-15346

CBI CBI 278 4.3 3.8 3.17 0.3 -2.97 Unknown P00-____

CBI CBI 228 4.9 4.4 0.06 -3.58 P94-____

CBI CBI 253 4.9 4.4 0.03 -3.93 P85-____

CBI CBI 341 3.7 4.4 4.4 0.14 -3.39 Unknown P03-____

CBI CBI 300 3.8 4.5 0.02 -4.18 P91-____

CBI CBI 411 6.8 4.7 0.1 -3.61 P02-____

CBI CBI 639 3.5 5.2 37 -1.24 P96-____

CBI CBI 940 2.4 5.2 0.33 -3.45 P05-____

112-18-5 Dimethyl dodecyl amine 213 5.5 5.4 0.007 -4.48 SIDS, 1998

CBI CBI 316 5.7 5.7 4.9 0.038 -3.92 PMN est. P91-____

CBI CBI 323 5.6 5.7 0.01 -4.51 P95-____

SAR Data Not Included in Regression Equation:

CBI CBI 377 8.4 7.1 *0.091 *-3.62 P00-____

CBI CBI 439 5.7 7.5 *0.052 *-3.93 P97-____

CBI CBI 469 7.9 7.5 *0.006 *-4.89 P90-____

CBI CBI 614 11 7.5 *0.23 *-3.43 P90-____

CBI CBI 328 7.1 8.1 *0.13 *-3.4 P86-____

CBI CBI 582 ` 8.2 * P90-____

CBI CBI 423 8.7 9.1 *0.035 *-4.08 P00-____

CBI CBI 676 11 13 *1.7 *-2.6 P91-____

CBI CBI 737 MF 14 * P89-____

CBI CBI 1066 16 14 *0.66 *-3.21 P98-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 18 -1.02 P05-____

CBI CBI 737 MF 14 >10 >-1.87 CBI

* indicates no effects at saturation

REFERENCES: 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9:753-762. [A summary of studies also 

listed in the ‘Reference’ section.] 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. 

Page 19 of 148
U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, 

MN (ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. 

EPA, Washington, DC. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Van Leeuwen CJ, Maas-Diepeveen JL, Niebeek G, Vergouw WHA, Griffioen PS, and Luijken 

MW. 1985. Aquatic toxicological aspects of dithiocarbamates and related compounds. I. Shortterm toxicity tests. Aquatic Toxicology 7:145-164. [A summary of studies also listed in the 

‘Reference’ section.] 

Page 20 of 148
SAR Aliphatic Amines 11/2007 

FISH ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5648 (log Kow) - 1.3894 

The ChV is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 

0.9979. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish ChV

y = -0.5648x - 1.3894

R2

 = 0.9979

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 21 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

54-11-5

(s)-3-Methyl-2-pyrrolidinyl 

pyridine nicotine 162 1.3 1 1.17 1.8 -1.95 Hansch & Leo, 1985 Passino-Reader, 1995

CBI CBI 253 4.9 4.4 0.03 -3.93 P85-____(Analogue),P96-____

36362-09-1

2-(Decyl thiol) ethyl amine 

hydrochloride 253 4.9 4.4 0.038 -3.82 8(e)-3305

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Passino-Reader DR, Berlin WH, and Hickey JP. 1995. Chronic bioassays of Rainbow trout fry 

with compounds representative of contaminants in Great Lakes fish. J. Great Lakes Res. 21:373-

383. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.

Page 22 of 148
SAR Aliphatic Amines 11/2007 

DAPHNID ChV 

ESTIMATED TOXICITY: 

The daphnid chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.0977 (log Kow) - 3.7304 

The ChV is in millimoles per liter (mM/L); N =3; and the Coefficient of Determination (R2

) = 

0.9538. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Daphnia ChV

y = -0.0977x - 3.7304

R2

 = 0.9538

n = 3 

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 23 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

CBI CBI 326 MF 5.4 0.018 -4.26 8(e)-____

CBI CBI 253 4.9 4.4 0.018 -4.15 P85-____

CBI CBI 253 4.9 4.4 0.017 -4.17 P96-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

36362-09-1

2-(Decyl thiol) ethyl amine 

hydrochloride 253 4.9 4.4

0.013-

0.0248 -4.29 to -4.01 8(e)-3307

* indicates no effects at saturation

REFERENCES: 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. [A summary of studies also listed in the ‘Reference’ section.] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.

Page 24 of 148
SAR Aliphatic Amines 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4862 (log Kow) - 1.5487 

The ChV is in millimoles per liter (mM/L); N = 32 + 7; and the Coefficient of Determination (R2

) = 

0.5639. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal ChV

y = -0.4862x - 1.5487

R2

 = 0.5639

n = 32 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines with log Kow values less than or 

equal to 7.0 and molecular weights less than 1000. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 25 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 132 -0.7 -1.5 16.7 -0.90 P94-____

CBI CBI 329 -0.85 1.6 -2.31 P94-____

CBI CBI 89 -0.6 -0.74 140 0.20 P91-____

CBI CBI 249 -0.25 -0.6 1.8 -2.14 P95-____

110-91-8 Morpholine 87 -0.72 -0.56 -0.86 10 -0.94 Hansch & Leo, 1985 Calamari et al., 1980

124-40-3 Dimethylamine 45 -0.52 -0.17 -0.38 2 -1.35 Hansch & Leo, 1985 Calamari et al., 1980

CBI CBI 163 0.48 0.05 0.01 -4.21 P03-____

CBI CBI 135 0.2 0.15 15 -0.95 P91-____

CBI CBI 205 MF 0.2 5 -1.61 P96-____

CBI CBI 143 1.1 0.4 9 -1.20 P91-____

CBI CBI 238 0 0.41 28 -0.93 P91-____

CBI CBI 185 0.64 0.4 -2.67 8(e)-____

75-64-9 tert-Butylamine 73 0.57 0.72 0.4 2 -1.56 Hansch & Leo, 1985 Calamari et al., 1980

109-89-7 Diethylamine 73 0.54 0.81 0.58 2 -1.56 Hansch & Leo, 1985 Calamari et al., 1980

108-91-8 Cyclohexylamine 99 1.4 1.6 1.49 5 -1.30 Hansch & Leo, 1985 Calamari et al., 1980

108-18-9 Diisopropylamine 101 1.1 1.64 1.4 5 -1.31 Hansch et al., 1995 Calamari et al., 1980

CBI CBI 438 MF 2.2 0.042 -4.02 P87-____

111-92-2 Dibutylamine 129 2.7 2.8 2.83 2.5 -1.71 Hansch & Leo, 1985 Calamari et al., 1980

111-86-4 Octylamine 129 3 2.8 2.9 0.65 -2.30 Sangster, 1993 Calamari et al., 1980

CBI CBI 212 2.4 2.9 0.24 -2.95 P93-____

CBI CBI 487 3.4 3 4.5 -2.03 P02-____

CBI CBI 200 1.93 3.1 1.6 -2.10 P89-____

CBI CBI 278 4.3 3.8 3.17 0.22 -3.10 Unknown P00-____

CBI CBI 228 4.9 4.4 0.013 -4.24 P94-____

CBI CBI 253 4.9 4.4 0.009 -4.45 P85-____

CBI CBI 341 3.7 4.4 4.4 0.035 -3.99 HPLC P03-____

CBI CBI 300 3.8 4.5 0.017 -4.25 P91-____

CBI CBI 411 6.8 4.7 0.07 -3.77 P02-____

CBI CBI 639 3.5 -1.6 4 -2.20 P96-____

CBI CBI 940 2.4 5.2 0.18 -3.72 P05-____

CBI CBI 316 5.7 5.7 4.9 0.005 -4.80 PMN est. P91-____

CBI CBI 323 5.6 5.7 0.002 -5.21 P95-____

SAR Data Not Included in Regression Equation:

CBI CBI 377 8.4 7.1 *0.054 *-3.84 P00-____

CBI CBI 439 5.7 7.5 *0.01 *-4.64 P97-____

CBI CBI 469 7.9 7.5 *0.002 *-5.37 P90-____

CBI CBI 614 11 7.5 *0.1 *-3.79 P90-____

CBI CBI 423 8.7 9.1 *0.009 *-4.67 P00-____

CBI CBI 676 11 13 *0.44 *-3.19 P91-____

CBI CBI 1066 16 14 *0.47 *-3.36 P98-____

Data Not Included in SAR:

CBI CBI 189 0.52 0.86 4.4 -1.63 P05-____

* indicates no effects at saturation

REFERENCES: 

Calamari D, DaGasso R, Galassi S, Provini A, and Vighi M. 1980. Biodegradation and toxicity of 

selected amines on aquatic organisms. Chemosphere 9:753-762. 

Platz RD, and Nabholz JV. 1990. Generic environmental hazard assessment of aliphatic amines. 

Washington, DC: Environmental Effects Branch, Health and Environmental Review Division (TS796), Office of Toxic Substances, United States Environmental Protection Agency. Unpublished 

manuscript. [A summary of studies also listed in the ‘Reference’ section.] 

U.S. Environmental Protection Agency (USEPA). 1989. Report on alga toxicity tests on selected 

OTS chemicals. Unpublished preliminary draft. Corvallis Environmental Research Laboratory. 

Corvallis, OR: United States Environmental Protection Agency. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W.

Page 26 of 148
SAR Aliphatic Amines 11/2007 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR fish (SW) acute endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater fish 96-h 

LC50 endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5978 (log Kow) + 0.4684 

The EC50 is in millimoles per liter (mM/L). To convert the LC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish (SW) 96-h LC50

F96 Aliphatic Amines SAR

Equation

y = -0.5978x + 0.4684

-6

-4

-2

0

2

4

6

-5.0 -4.0 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Log Kow (EPI)

Log Fish (SW) 96-h LC5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 27 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish (SW) 96-h 

LC50)

CBI CBI 455 3.4 2 17 -1.43 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 28 of 148
SAR Aliphatic Amines 11/2007 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR mysid (SW) EC50 endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater daphnid 

48-h endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.5224 (log Kow) - 0.7287 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Mysid 48-h EC50

D48 Aliphatic Amines SAR

Equation

y = -0.5224x - 0.7287

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid 48-h EC50 (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 6, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 29 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid 48-h 

LC50 

(mg/L)

Log Mysid 48-

h LC50 

(mmol/L) Reference (Meas. Kow) Reference (Mysid 48-h LC50)

CBI CBI 455 3.4 2 2.6 -2.24 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 30 of 148
SAR Aliphatic Amines 11/2007 

GREEN ALGAE (SW) 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR green algae (SW) EC50 endpoint. 

Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater green 

algae 96-h endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.3725 (log Kow) - 1.3828 

The EC50 is in millimoles per liter (mM/L). To convert the EC50 from mM/L to mg/L, multiply by 

the molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal (SW) 96-h EC50

GA96 Aliphatic Amines SAR

Equation

y = -0.3725x - 1.3828

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal (SW) 96-h EC

5

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7.0, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 31 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal (SW) 

96-h EC50 

(mg/L)

Log Algal 

(SW) 96-h 

EC50 

(mmol/L) Reference (Meas. Kow)

Reference (Algal (SW) 96-h 

EC50)

CBI CBI 455 3.4 2 0.5 -2.96 P93-____

141-43-5 Monoethanolamine 61 -1.3 -1.6 -1.31 80 0.12 Hansch C. et al., 1995 Roseth S. et al., 1996

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Roseth S, Edvardsson T, Stenersen J. 1996. Comparison of acute toxicity of process chemicals 

used in the oil refinery. Toxicol. Chem. 15:1211. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 32 of 148
SAR Aliphatic Amines 11/2007 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR fish (SW) chronic value (ChV) 

endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater 

fish ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.5648 (log Kow) – 1.3894 

The Chv is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Fish(SW) ChV

FChV Aliphatic Amines SAR

Equation

y = -0.5648x - 1.3894

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

REFERENCES: 

Page 33 of 148
SAR Aliphatic Amines 11/2007 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the aliphatic amines SAR mysid (SW) chronic value (ChV) 

endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the freshwater 

daphnid ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.0977 (log Kow) – 3.7304 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Mysid ChV

DChV Aliphatic Amines SAR

Equation

y = -0.0977x - 3.7304

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

REFERENCES:

Page 34 of 148
SAR Aliphatic Amines 11/2007 

GREEN ALGAE (SW) ChV 

No adequate data were available for the aliphatic amines SAR green algae (SW) chronic value 

(ChV) endpoint. Predictions for this endpoint are based on the aliphatic amines SAR for the 

freshwater green algae ChV endpoint. The SAR equation used to estimate toxicity is: 

Log 96-h ChV (mmol/L) = -0.4731 (log Kow) – 1.597 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Aliphatic Amines, Algal (SW) ChV

GAChV Aliphatic Amines SAR

Equation

y = -0.4731x - 1.597

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for aliphatic amines. 

LIMITATIONS: 

If the log Kow value is greater than 7, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 35 of 148
CAS No. Chemical Name M.W.

CLogP 

Kow

SRC 

log 

Kow

Meas. 

log Kow

Algal (SW) 

ChV (mg/L)

Log Algal 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Algal (SW) ChV)

CBI CBI 455 3.4 2 0.37 -3.09 P93-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data

Page 36 of 148
SAR Alkoxy Silanes 11/2007 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.4507 (log Kow) - 0.7837 

The LC50 is in millimoles per liter (mM/L); N = 3 + 2; and the Coefficient of Determination (R2

) = 

0.9542. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Fish 96-h LC50

y = -0.4507x - 0.7837

R2

 = 0.9542

n = 3 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 37 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

CBI CBI 222 MF -1.7 213 -0.02 P90-____

CBI CBI 222 MF -1.7 200 -0.05 P90-____

CBI CBI 263 MF 1.7 13 -1.31 P91-____

CBI CBI 328 MF 1.7 5.4 -1.78 P00-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

CBI CBI 1067 MF 7.3 * P88-____

Data Not Included in SAR:

CBI CBI 307 MF -0.12 >100 >-0.49 P81-____

CBI CBI 278 MF 0.56 >74 >-0.57 CBI

CBI CBI 189 0.52 0.86 >100 >-0.39 P-05-____

CBI CBI 206 MF 1 >83 >-0.39 P82-____

CBI CBI 197 MF 2.2 >100 >-0.29 P81-____

* indicates no effects at saturation

REFERENCES: 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 38 of 148
SAR Alkoxy Silanes 11/2007 

DAPHNID 48-h LC50

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured, and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = -0.1509 (log Kow) – 1.0196 

The LC50 is in millimoles per liter (mM/L); N = 6 + 2; and the Coefficient of Determination (R2

) = 

0.3151. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silane, Daphnia 48-h LC50

y = -0.1509x - 1.0196

R2

 = 0.3151

n = 6 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 39 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 222 MF -1.7 37 -0.78 P90-____

CBI CBI 221 MF 0.2 51 -0.64 P96-____

78-62-6 Dimethyldiethoxysilane 148 MF 1.6 0.61 1.25 -2.07 Hansch C, et al, 1995

May Passino DR, Smith SB, 

1987

CBI CBI 263 MF 1.7 25 -1.02 P91-_____

CBI CBI 197 MF 2.2 7.6 -1.41 P81-____

CBI CBI 228 MF 4.1 8.6 -1.42 P91-____/ P91-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

CBI CBI 1067 MF 7.3 * P88-____

Data Not Included in SAR:

CBI CBI 278 MF 0.6 >74 >-0.57 CBI

CBI CBI 189 0.52 0.86 270 0.15 P05-____

CBI CBI 328 MF 1.7 >2.0 >-2.21 CBI

CBI CBI 206 MF 1 >83 >-0.39 P82-____

CBI CBI 307 MF -0.12 >100 >-0.49 P81-____

* indicates no effects at saturation

REFERENCES: 

May Passino DR, Smith SB. 1987. Acute bioassays and hazard evaluation of representative 

contaminants detected in Great Lakes fish. Env. Toxicol. Chem. 6:901-907. 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 40 of 148
SAR Alkoxy Silanes 11/2007 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured, and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.0714 (log Kow) – 2.2481 

The EC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination (R2

) = 

0.4347. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Algal 96-h EC50

y = -0.0714x - 2.2481

R2

 = 0.4347

n = 3 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 41 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

CBI CBI 222 MF -1.7 0.9 -2.39 P90-____

CBI CBI 328 MF 1.7 3.7 -1.95 P00-____

CBI CBI 1440 MF 7.3 1.7 -2.93 P88-____

SAR Data Not Included in Regression Equation:

CBI CBI 347 MF 6.7 * P93-____

Data Not Included in SAR:

CBI CBI 278 MF 0.6 >64 >-0.64 CBI

CBI CBI 189 0.52 0.86 18 -1.02 P05-____

* indicates no effects at saturation

REFERENCES: 

US EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 42 of 148
SAR Alkoxy Silanes 6/2008 

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the alkoxy silanes fish chronic value (ChV) SAR. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute fish SAR for alkoxysilanes. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5608 (log Kow) – 1.7837 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Fish ChV

y = -0.5608x - 1.7837

n = 0 + 2

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxysilanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 43 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

1/10 F96 0 0 -1.78 1/10 F96 Alkoxy Silanes SAR

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Page 44 of 148
SAR Alkoxy Silanes 6/2008 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the Alkoxysilanes daphnid chronic value SAR endpoint. 

Predictions for this endpoint were estimated using the acute-to-chronic ratio, and were based on 

the acute daphnid SAR for alkoxysilanes. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4576 (log Kow) – 2.0196 

The ChV is in millimoles per liter (mM/L). To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Daphnia ChV

y = -0.4576x - 2.0196

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxysilanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 45 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

1/10 D48 0 0 -2.02 1/10 D48 Alkoxy Silanes SAR

Kow Limit 8 8 -5.68 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

CBI CBI 222 MF -1.7 >1.0 -2.35 P90-____

* indicates no effects at saturation

REFERENCES: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 46 of 148
SAR Alkoxy Silanes 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, KOWWIN 

(Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.1538 (log Kow) – 1.6957 

The ChV is in millimoles per liter (mM/L); N = 7; and the Coefficient of Determination (R2

) = 

0.5215. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Alkoxy Silanes, Algal ChV

y = -0.1538x - 1.6957

R2

 = 0.5215

n = 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for alkoxy silanes. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 47 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI)

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

CBI CBI 221 MF 0.2 5 -1.65 P96-____

CBI CBI 328 MF 1.7 2.5 -2.12 P00-____

CBI CBI 347 MF 6.7 0.2 -3.24 P93-____

CBI CBI 347 MF 6.7 0.57 -2.78 P93-____

CBI CBI 347 MF 6.7 1.8 -2.29 P93-____

CBI CBI 347 MF 6.7 2.9 -2.08 P93-____

CBI CBI 1440 MF 7.3 0.8 -3.26 P88-____

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

CBI CBI 222 MF -1.7 <1.0 <-2.35 P90-____

CBI CBI 180 MF -1.7 0.04 -3.65 P92-____

CBI CBI 278 MF 0.56 >64 >-0.64 CBI

CBI CBI 189 0.52 0.86 4.4 -1.63 P05-____

* indicates no effects at saturation

REFERENCES: 

U.S. EPA Memo, 2003 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 48 of 148
SAR Esters 7/2008 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.5717 (log Kow) + 0.2768 

The LC50 is in millimoles per liter (mM/L); N = 81 + 16; and the Coefficient of 

Determination (R2

) = 0.786. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish 96-h LC50

y = -0.5717x + 0.2768

R2

 = 0.7848

n = 82 + 16

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Page 49 of 148
DATA: 

Page 50 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

97-64-3 Ethyl lactate 118 0.31 -0.18 320 0.43 Bowmer et al.

79-20-9 Methyl acetate 74 0.14 0.37 0.18 320 0.64 Hansch & Leo, 1985 DUL

79-20-9 Methyl acetate 74 0.14 0.37 0.18 399 0.73 Hansch & Leo, 1985 DUL

111-15-9 2-Ethoxyethyl acetate 132 0.68 0.59 41 -0.51 Bailey et al., 1985

111-15-9 2-Ethoxyethyl acetate 132 0.68 0.59 42.1 -0.50 DUL

CBI CBI 158 0.27 0.67 0.94 110 -0.16 None given P00-____

138-22-7 Butyl lactate 146 1.4 0.80 75 -0.29 Bowmer et al.

141-78-6 Ethyl acetate 88 0.70 0.90 0.7 230 0.42 Hansch & Leo, 1985 Veith et al (1984)/ DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 11.8 -1.13 Pomona, 1987 DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 15.4 -1.02 Pomona, 1987 DUL

105-53-3 Diethyl malonate 160 1.1 0.90 0.96 17.4 -0.96 Pomona, 1987 DUL

CBI CBI 146 1.0 1.0 77 -0.28 P94-_____

CBI CBI 146 1.2 1.1 70 -0.32 P97-____/Analog

109-60-4 Propyl acetate 102 1.2 1.4 1.24 60 -0.23 Hansch & Leo, 1985 DUL

1129-35-7 Methyl 4-cyanobenzoate 161 1.5 1.4 46.8 -0.54 DUL

5292-45-5

Dimethyl-2- 

nitroterephthalate 239 1.7 1.5 6.52 -1.56 DUL/Veith et al. (1984)

540-88-5 tert-Butyl acetate 116 1.4 1.7 1.76 327 0.45 Hansch et al., 1995 DUL

CBI/CBI CBI/CBI 144 0.90 1.7 244 0.23 P93-____/ P93-____

619-50-1 Methyl-p-nitrobenzoate 181 1.9 1.7 1.89 23.8 -0.88 Sotomatsu et al., 1993 DUL

120-61-6 Dimethyl terephthalate 194 2.1 1.7 2.25 14.3 -1.13 Hansch & Leo, 1985 SIDS (2000)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 39 -0.70 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 50 -0.59 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 56 -0.54 Ellington & Floyd, 1997 Staples et. al (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 121 -0.21 Ellington & Floyd, 1997 Staples et. al (1997)/DUL

CBI CBI 328 2.2 1.7 5.4 -1.78 P00-____

94-09-7 Ethyl-p-aminobenzoate 165 1.9 1.8 1.86 35.4 -0.67 Hansch & Leo, 1985 DUL

94-09-7 Ethyl-p-aminobenzoate 165 1.9 1.8 1.86 36 -0.66 Hansch & Leo, 1985 DUL

886-86-2

Ethyl 3-aminobenzoate, 

methanesulfonic acid salt 261 1.9 1.8 79 -0.52 DUL

123-86-4 Butyl acetate 116 1.7 1.8 1.78 18 -0.81 Hansch et al., 1995 DUL

2150-47-2

Methyl-2,4-

dihydoxybenzoate 168 1.9 2.1 38.5 -0.64 Veith et al (1984)

5372-81-6 Dimethyl-2-amino 209 2.1 2.1 8.94 -1.37 DUL/Veith et al. (1984)

93-89-0 Ethyl benzoate 150 2.6 2.3 2.64 10.8 -1.14 Hansch & Leo, 1986 DUL

42087-80-9

Methyl-4-chloro-2-

nitrobenzoate 216 2.4 2.3 27.7 -0.89 DUL

141-28-6 Diethyl adipate 202 1.8 2.4 16.8 -1.08 DUL

141-28-6 Diethyl adipate 202 1.8 2.4 19.3 -1.02 DUL

1126-46-1 Methyl -p-chlorobenzoate 171 2.8 2.5 2.87 11 -1.19 Pagou & Koutselinis, 1994 DUL

706-14-9 gamma-Decanolactone 170 2.4 2.6 2.72 18 -0.98 Hansch & Leo, 1985 DUL

6283-86-9 2-Ethylhexyl lactate 202 3.4 2.7 32 -0.80 Bowmer et al.

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 12 -1.27 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 16.7 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 16.8 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 17 -1.12 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 30 -0.87 Ellington & Floyd, 1996 Veith et al. (1984)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 31.8 -0.84 Ellington & Floyd, 1996 Staples et. al (1997)/DUL

142-92-7 Hexyl acetate 144 2.9 2.8 4 -1.56 DUL

142-92-7 Hexyl acetate 144 2.8 2.8 4.4 -1.51 Veith et al (1984)

123-66-0 Ethyl hexanoate 144 2.8 2.8 8.94 -1.21 Veith et al (1984)/ DUL

5464-71-1 Octyl lactate 202 3.5 2.8 24 -0.93 Bowmer et al.

607-81-8 Diethyl benzylmalonate 250 2.9 3.0 2.76 5.43 -1.66 Hansch & Leo, 1985 DUL

CBI/CBI CBI/CBI 487 3.4 3.0 20 -1.39 P05-____/P02-____

118-61-6 Ethyl salicylate 166 3.0 3.1 3 19.6 -0.93 Korenman & Danilov, 1990 Veith et al (1984)

2905-69-3

Methyl-2,5-

dichlorobenzoate 205 3.2 3.1 14 -1.17 DUL

141-03-7 Dibutyl succinate 230 3.6 3.4 4.46 -1.71 DUL

000000-00-0

N, Nbis(isopropoxycarbonylmet 307 3.8 3.6 3.2 -1.98 8(e)-12513

CBI CBI 362 3.9 3.8 1.1 -2.52 8(e)-_____/P-90-_____

84-62-8 Diphenyl phthalate 318 4.5 4.1 0.08 -3.60 DUL

84-62-8 Diphenyl-1-phthalate 318 4.5 4.1 0.8 -2.60 Veith et al. (1984)

744-45-6 Diphenyl isophthalate 318 5.1 4.1 0.8 -2.60 Veith et al. (1984)

1929-73-3 2,4-D butoxy ethanol ester 321 4.7 4.1 5.6 -1.76 Mount and Stephan, 1967

110-40-7 Diethyl sebacate 258 3.9 4.3 2.7 -1.98 DUL

110-40-7 Diethyl sebacate 258 3.9 4.3 2.73 -1.98 DUL

105-99-7 Dibutyl adipate 258 3.9 4.3 3.64 -1.85 DUL

CBI CBI 285 3.7 4.3 4.2 1.6 -2.25 None given 8(e)-____/P91-____

CBI CBI 270 4.5 4.5 1.26 -2.33 P00-____

84-69-5 Diisobutyl phthalate 278 4.4 4.5 4.1 0.9 -2.49 Hansch & Leo, 1985 Staples et. al (1997)/DUL

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.48 -2.76 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.61 -2.66 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.85 -2.51 Ellington & Floyd, 1996 Staples et. al (1997)/DUL

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.9 -2.49 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.92 -2.48 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.1 -2.40 Ellington & Floyd, 1996 DUL/Veith et al. (1984)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.1 -2.40 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.54 -2.26 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.6 -2.24 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 2.2 -2.10 Ellington & Floyd, 1996 Staples et. al (1997)

3126-90-7 Di-n-butyl-m-phthalate 278 5.3 4.6 4.3 0.9 -2.49 Pomona, 1987 Veith et al. (1984)

1962-75-0 Di-n-butyl terephthalate 278 5.3 4.6 5.5 5.53 -1.70 Hansch et al., 1995 DUL

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 0.82 -2.58 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 1.5 -2.32 Ellington & Floyd, 1996 Staples et. al (1997)

Page 51 of 148
85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 1.7 -2.26 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 2.1 -2.17 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 3.3 -1.98 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 509 3 2.3 2.1 * * None given P91-____

CBI CBI 468 1.6 2.8 3 * * None given P95-____

CBI CBI 298 3.8 3.9 * * P-90-____

CBI CBI 461 4.2 4.2 2.6 * * None given P00-____

CBI CBI 290 5.7 5.1 4.4 * * P91-____

CBI/CBI CBI/CBI 252 6.3 5.4 0.043 *-3.77 P01-____/L98-____

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 * DeBruijn et al. 1989 Veith et al. (1984)

137-89-3 Di-n-octyl-m-phthalate 391 9.2 8.4 * * Veith et al. (1984)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 * * Ellington & Floyd, 1996 Veith et al. (1984)/DUL

4654-26-6 Di-n-octyl-p-phthalate 391 9.5 8.5 * * Veith et al. (1984)

CBI CBI 368 1.3 0.99 0.6 27 -1.13 None given P93-_____; mixture

CBI CBI 644 9.3 12 * * P90-____

CBI CBI 595 17 16 * * P91-____

84731-63-5

Diisotridecyl 

dodecanedioate 595 16 16 * * Veith et al. (1984)

CBI CBI 525 11 11 * * P-90-____

Data Not Included in SAR:

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 >1.24 >-2.35 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.2-1.8 -2.36 - -2.19 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 >0.78 >-2.6 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.1 >-3.53 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.11 >-3.48 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.2 >-3.22 Ellington & Floyd, 1996 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.24 >-3.14 Ellington & Floyd, 1996 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.13 >-3.48 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.14 >-3.45 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.23 >-3.23 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 391 8.6 8.4 >0.29 >-3.13 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >19.51 >-1.3 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >100 >-0.59 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >100 >-0.59 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >770 >0.29 DeBruijn et al. 1989 ETFS

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >1106.2 >0.45 DeBruijn et al. 1989 ETFS

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.16 >-3.39 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.2 >-3.29 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.32 >-3.09 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.327 >-3.08 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.67 >-2.77 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >0.67 >-2.77 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 Staples et. al (1997)

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >100 >-0.59 Ellington & Floyd, 1996 EPA, 8e-14321

117-84-0 Dioctyl phthalate 391 8.9 8.5 8.1 >19.5 >-1.30 Ellington & Floyd, 1996 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.13 >-3.51 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.17 >-3.39 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.19 >-3.34 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.21 >-3.30 Staples et. al (1997)

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 >0.23 >-3.26 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.1 >-3.63 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.14 >-3.48 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 425 9.7 9.4 >0.16 >-3.42 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.37 >-3.08 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.47 >-2.98 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >0.62 >-2.86 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 10.7 10.4 >1 >-2.65 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.22 >-3.33 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.73 >-2.81 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >0.74 >-2.81 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >1.3 >-2.56 Staples et. al (1997)

3648-20-2 Di-undecyl phthalate 475 12 11.5 >1.4 >-2.53 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.12 >-3.65 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.14 >-3.58 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.15 >-3.55 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 13.5 >0.26 >-3.31 Staples et. al (1997)

* indicates no effects at saturation

Page 52 of 148
REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333. 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990. Acute 

toxicities of organic chemicals to Fathead minnows (Pimephales promelas). Superior, 

WI: Center for Lake Superior Environmental Studies, University of Wisconsin-Superior. 

Volume 1-5. [note: the five volumes have different author sequence & publication years; 

DUL] 

Mount and Stephan.1967. A method establishing acceptable toxicant limits for fishmalathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96 (2) 185 - 193 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 11th SIAM. Dimethyl 

terephthalate. Sponsor country: United States. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Veith GD, DeFoe D, and Knuth M. 1984. Structure-activity relationships for screening 

organic chemicals for potential ecotoxicity effects. Drug Metabolism Reviews 15 (7): 

1295 - 1303. 

 

Page 53 of 148
 SAR Esters 11/2007 

FISH 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-d LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h (mmol/L) = - 1.223 (log Kow) + 3.7379 

The LC50 is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of 

Determination (R2

) = N/A. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 6.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish 14-d LC50

y = -1.223x + 3.7379

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

Page 54 of 148
LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 14-d LC50)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 2.3 -2.13 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 6 6 -3.60 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

Page 55 of 148
SAR Esters 11/2007 

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.6277 (log Kow) + 0.7017 

The LC50 is in millimoles per liter (mM/L); N = 40 + 21; and the Coefficient of 

Determination (R2

) = 0.7985. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Daphnia 48-h LC50

y = -0.6277x + 0.7017

R2

 = 0.7985

n = 40 + 21

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 (mmol/

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters. 

1. Acetates 

2. Benzoates 

3. Dicarboxylic aliphatics 

4. Phthalates, derived from aliphatic alcohols and phenols. 

Page 56 of 148
LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

Methyl lactate 104 -0.22 -0.67 749 0.86 Bowmer et al.

Methyl lactate 104 -0.22 -0.67 780 0.88 Bowmer et al.

Ethyl lactate 118 0.33 -0.18 560 0.68 Bowmer et al.

Ethyl lactate 118 0.33 -0.18 683 0.76 Bowmer et al.

Isopropyl lactate 132 0.62 0.23 802 0.78 Bowmer et al.

n-Propyl lactate 132 0.84 0.31 413 0.50 Bowmer et al.

n-Propyl lactate 132 0.84 0.31 423 0.51 Bowmer et al.

CBI 158 0.27 0.67 0.94 63 -0.40 None given P-00-____

Isobutyl lactate 146 1.2 0.73 395 0.43 Bowmer et al.

Butyl lactate 146 1.4 0.80 320 0.34 Bowmer et al.

Butyl lactate 146 1.4 0.80 423 0.46 Bowmer et al.

CBI 146 1.0 1.0 500 0.53 P94-_____

CBI 146 1.2 1.1 1000 0.84 P97-____/Analog

Isoamyl or Isopentyl lactate 160 1.8 1.2 193 0.08 Bowmer et al.

Pentyl lactate 160 1.9 1.3 238 0.17 Bowmer et al.

Dimethyl terephthalate 194 2.1 1.7 2.3 30.4 -0.80 Hansch & Leo, 1985 Datasheet

Dimethyl phthalate 194 1.5 1.7 1.6 45.9 -0.63 Ellington & Floyd, 1997 Staples et. al (1997)

2-Ethylhexyl lactate 202 3.4 2.7 83 -0.39 Bowmer et al.

Diethyl phthalate 222 2.5 2.7 2.4 86 -0.41 Ellington & Floyd, 1996 Staples et. al (1997)

Diethyl phthalate 222 2.5 2.7 2.4 90 -0.39 Ellington & Floyd, 1996 Nabholz (1987)

Octyl lactate 202 3.5 2.8 37 -0.74 Bowmer et al.

Octyl lactate 202 3.5 2.8 45 -0.65 Bowmer et al.

CBI 286 4.0 3.3 0.018 -4.20 X97-____

N, N- 307 3.8 3.6 3.2 -1.98 8(e)-12513

CBI 362 3.9 3.8 0.28 -3.11 8(e)-____/P-90-____

CBI 184 3.6 4.0 1.1 -2.22 P92-____/ 8(e)-____

CBI 244 4.8 4.3 3.3 -1.87 P92-____

CBI 285 3.7 4.3 4.2 3.32 -1.93 None given 8(e)-____/P91-____

Dibutyl phthalate 278 4.7 4.6 4.5 3 -1.97 Ellington & Floyd, 1996 Staples et. al (1997)

Dibutyl phthalate 278 4.7 4.6 4.5 3.4 -1.91 Ellington & Floyd, 1996 Nabholz (1987)

Dibutyl phthalate 278 4.7 4.6 4.5 3.7 -1.88 Ellington & Floyd, 1996 Staples et. al (1997)

Dibutyl phthalate 278 4.7 4.6 4.5 5.2 -1.73 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1 -2.49 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.6 -2.29 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.7 -2.26 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.8 -2.24 Ellington & Floyd, 1996 Staples et. al (1997)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 1.83 -2.23 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 2.4 -2.11 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 3.7 -1.93 Ellington & Floyd, 1996 Nabholz (1987)

Butyl-benzyl phthalate 312 4.8 4.8 4.7 3.7 -1.93 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

t Included in Regression Equation:

CBI 468 1.6 2.8 3 * * None given P-95-____

CBI 298 3.8 3.9 * * P-90-____

CBI 252 6.3 5.4 * * P01-____

CBI 284 5.4 5.5 4.7 2.7 -2.02 None given P95-____

Butyl 2-ethylhexyl phthalate 334 6.6 6.5 * Nabholz (1987)

Dihexyl phthalate 335 6.8 6.6 * Nabholz (1987)

Page 57 of 148
Diisooctyl phthalate 390 8.6 8.4 * Nabholz (1987)

Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 * DeBruijn et al. 1989 Nabholz (1987)/ Staples et. al (19

Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 *4.69 *3.26 DeBruijn et al. 1989 ETFS

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 * Nabholz (1987)

Di-(n-octyl)-phthalate 391 8.9 8.5 * Nabholz (1987)

Di-(heptyl, nonyl, undecyl)-

phthalate 419 9.7 9.4 * Nabholz (1987)

Diisononyl phthalate 419 9.7 9.4 * Nabholz (1987)

Diisodecyl phthalate 447 11 10 * Nabholz (1987)

CBI 525 11 11 * * P-90-____

Diundecyl phthalate 475 12 12 * Nabholz (1987)

Ditridecyl phthalate 531 14 13 * Nabholz (1987)

CBI 290 5.7 - 4.4 * * None given P-91-_____

CBI 455 - - * * P-90-____/T-89-____

CBI

509 

(n=1) >= 3.0 - 2.1 * * None given P-91-_____

uded in SAR:

Dimethyl phthalate 194 1.5 1.7 >52 >-0.57 Nabholz (1987)

Warfarin 308 2.9 2.2 2.6 0.288 -3.03 Sangster, 1994

Lilius et al., 1995; 24-hour study 

duration.

CBI 487 3.4 3 >90 >-0.73 P05-____/P02-____

Butyl-benzyl phthalate 312 4.8 4.8 >0.96 >-2.51 Staples et. al (1997)

Butyl (2-ethylhexyl) 

phthalate 334 6.6 6.5 >0.07 >-3.68 Staples et. al (1997)

Dihexyl phthalate 335 6.8 6.6 >0.18 >-3.27 Staples et. al (1997)

Diisoctyl phthalate 390 8.6 8.4 >0.16 >-3.39 Staples et. al (1997)

Di-(2-ethylhexyl) phthalate 391 8.6 8.4 >0.16 >-3.39 Staples et. al (1997)

Di-(2-ethylhexyl) phthalate 391 8.6 8.4 >1 >-2.59 Staples et. al (1997)

Di-(n-hexyl, n-octyl, ndecyl) phthalate 390 8.9 8.5 >0.33 >-3.07 Staples et. al (1997)

Dioctyl phthalate 391 8.9 8.5 >10 >-1.59 Staples et. al (1997)

Di-(heptyl, nonyl, undecyl)-

phthalate 419 9.7 9.4 >0.04 >-4.02 Staples et. al (1997)

Diisononyl phthalate 419 9.7 9.4 >0.06 >-3.84 Staples et. al (1997)

Diisononyl phthalate 419 9.7 9.4 >1 >-2.62 Staples et. al (1997)

Diisodecyl phthalate 447 11 10 >0.02 >-4.35 Staples et. al (1997)

Diisodecyl phthalate 447 11 10 >1 >-2.65 Staples et. al (1997)

Diundecyl phthalate 475 12 12 >0.02 >-4.38 Staples et. al (1997)

Ditridecyl phthalate 531 14 13 >0.05 >-4.03 Staples et. al (1997)

Ditridecyl phthalate 531 14 13 >1 >-2.73 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333. 

Nabholz JV. 1987. The acute and chronic toxicity of dialkyl phthalate esters to daphnids. 

Interagency memorandum to “Whom it may concern”. Washington DC: Office of Toxic 

Substances, Environmental Effects Branch, Health and Environmental Review Division 

(TS-796), United States Environmental Protection Agency, 20460-0001. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 58 of 148
SAR Esters 11/2007 

GREEN ALGAE 96-h EC50 (Growth) 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6744 log (Kow) + 0.4247 

The EC50 is in millimoles per liter (mM/L); N = 20 + 6; and the Coefficient of 

Determination (R2

) = 0.8426. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the ester. 

Maximum Kow: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Algal 96-h EC50

y = -0.6744x + 0.4247

R2

 = 0.8426

n = 20 + 6

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters. 

5. Acetates 

6. Benzoates 

7. Dicarboxylic aliphatics 

8. Phthalates, derived from aliphatic alcohols and phenols. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Page 59 of 148
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

97-64-3 Ethyl lactate 118 0.33 -0.18 2300 1.29 Bowmer et al.

617-51-6 Isopropyl lactate 132 0.62 0.23 180 0.13 Bowmer et al.

CBI CBI 158 0.27 0.67 0.94 16 -0.99 None given P00-____

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.2 0.73 64 -0.36 Bowmer et al.

138-22-7 Butyl lactate 146 1.4 0.80 329 0.35 Bowmer et al.

19329-89-6 Isoamyl or Isopentyl lactate 160 1.8 1.2 41 -0.59 Bowmer et al.

6382-06-5 Pentyl lactate 160 1.9 1.3 46 -0.54 Bowmer et al.

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 313 0.21 Ellington & Floyd, 1997 Staples et. al (1997)

CBI CBI 328 1.7 3.7 -1.95 P00-____

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 85.6 -0.41 Ellington & Floyd, 1996 Staples et. al (1997)

5464-71-1 Octyl lactate 202 3.5 2.8 7.6 -1.42 Bowmer et al.

CBI CBI 487 3.4 3.0 28 -1.24 P02-____

CBI CBI 487 3.4 3.0 42 -1.06 P05-____/P02-____

CBI CBI 362 3.8 3.9 1.4 -2.41 8(e)-____/P-90-____

CBI CBI 461 MF 4.2 2.6 0.48 -2.98 None given P-00-_____

CBI CBI 244 4.8 4.3 0.4 -2.79 P92-____

CBI CBI 285 3.7 4.3 4.2 0.41 -2.84 None given 8(e)-____/P91-____

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.4 -2.89 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.6 -2.72 Ellington & Floyd, 1996 Staples et. al (1997)

110-33-8 Dihexyl adipate 315 6.0 6.3 0.038 -3.92 8(e)-9618

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8

2.96 

@25C, 

pH5.7 * * None given P-95-____

103-09-3 2-Ethylhexyl acetate 172 3.7 3.7 * * Datasheet

CBI CBI 252 6.3 5.4 * * P01-____

CBI CBI 284 5.4 5.5 4.7 * * None given P-95-____

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

Data Not Included in SAR:

84-66-2 Diethyl phthalate 222 2.5 2.9 >100 >-0.346 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 >13 >1.33 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333.Confidential Business Information 

 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 60 of 148
SAR Esters 11/2007 

FISH 32/33-d ChV 

ESTIMATED TOXICITY: 

The fish chronic values (ChV) used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6762 log Kow - 0.5608 

The ChV is in millimoles per liter (mM/L); N = 3 + 3; and the Coefficient of Determination 

(R2

) = 0.876. To convert the ChV from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Fish ChV

y = -0.6762x - 0.5608

R2

 = 0.876

n = 3 + 3

-7.00

-5.00

-3.00

-1.00

1.00

3.00

5.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

Page 61 of 148
LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish ChV 

(mg/L)

Log Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish ChV)

79-20-9 Methyl acetate 74 0.18 0.37 0.18 72.1 -0.01 Hansch & Leo, 1985 DUL

105-53-3 Diethyl malonate 160 1.1 0.9 0.96 0.76 -2.32 Pomona, 1987 USEPA, 1991/ DUL

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.22 -3.15 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 8 8 -6.27 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 *31.8 *1.1 DeBruijn et al. 1989 ETFS

Data Not Included in SAR:

141-78-6 Ethyl acetate 88 0.71 0.86 0.73 < 9.65 <-0.96 Hansch & Leo, 1985 DUL

1929-73-3 2,4-D butoxy ethanol ester 321 4.7 4.1 0.67 -2.68

Mount and Stephan, 1967; 

incorrect duration.

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >0.5 >-2.89 DeBruijn et al. 1989 ETFS

* indicates no effects at saturation

REFERENCES: 

Mount and Stephan.1967. A method establishing acceptable toxicant limits for fishmalathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96 (2) 185 - 193 

Mount and Stephan, 1967 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W.

Page 62 of 148
SAR Esters 11/2007 

DAPHNID 21-d ChV 

ESTIMATED TOXICITY: 

The daphnid ChV values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.7395 log Kow + 0.7253 

The ChV is in millimoles per liter (mM/L); N = 13 + 11; and the Coefficient of 

Determination (R2

) = 0.8578. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Daphnia ChV

y = -0.7395x + 0.7253

R2

 = 0.8578

n = 13 + 11

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Page 63 of 148
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 14.9 -1.11 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 38.4 -0.76 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.14 -3.30 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

3126-90-7 Di-n-butyl-iso phthalate 278 5.3 4.6 0.15 -3.27 Nabholz (1987)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.32 -2.94 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1 -2.44 Ellington & Floyd, 1996 Nabholz (1987)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.4 -2.30 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.55 -2.25 Ellington & Floyd, 1996 Staples et. al (1997)

84-72-2 Dibutyl phthalate 278 4.7 4.6 4.5 1.5 -2.27 Ellington & Floyd, 1996 Nabholz (1987)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.44 -2.85 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.63 -2.69 Ellington & Floyd, 1996 Nabholz (1987)/ Staples et. al (19

85-69-8

Butyl (2-ethylhexyl) 

phthalate 334 6.6 6.5 0.088 -3.58 Staples et. al (1997)

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

111381-90-9 

(111381-89-6)

Di(heptyl,nonyl,undecyl) 

phthalate 419 9.7 9.4 * * Nabholz (1987)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 * * Nabholz (1987)

117-84-0 Dioctyl phthalate 391 8.9 8.5 * * Nabholz (1987)

119-06-2 Ditridecyl phthalate 531 14 13 * * Nabholz (1987)

123-79-5 Dioctyl adipate 371 8.1 8.3 35 -1.03 8(e)-9781

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

25724-58-7 

(68515-51-5)

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 * * Nabholz (1987)

26761-40-0 Diisodecyl phthalate 447 11 10 * * Nabholz (1987)

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 * * Nabholz (1987)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 * * Nabholz (1987)

CBI CBI 547 12 12 * * P-94-____

3648-20-2 Diundecyl phthalate 475 12 12 * * Nabholz (1987)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 * * Ellington & Floyd, 1996 Nabholz (1987)

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 * * Nabholz (1987)

Data Not Included in SAR:

117-81-7 Di-(2-ethylhexyl)-phthalate 391 8.6 8.4 7.6 >0.0856 >-3.66 DeBruijn et al. 1989 ETFS

* indicates no effects at saturation

REFERENCES: 

Nabholz JV, 1987. The acute and chronic toxicity of dialkyl phthalate esters to daphnids 

Interagency memorandum to “Whom it may concern”. Washington, DC: Office of Toxic 

Substances, Environmental Effects Branch, Health and Environmental Review Division 

(TS-796), United States Environmental Protection Agency, 20460-0001. 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.)

Page 64 of 148
SAR Esters 11/2007 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5331 (log Kow) - 0.4564 

The ChV is in millimoles per liter (mM/L); N = 13 + 5; and the Coefficient of 

Determination (R2

) = 0.721. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Algal ChV

y = -0.5331x - 0.4564

R2

 = 0.721

n = 13 + 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATIONS: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

Page 65 of 148
CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

97-64-3 Ethyl lactate 118 0.33 -0.18 320 0.43 Bowmer et al.

CBI CBI 158 0.27 0.67 0.94 2.5 -1.80 None given P-00-____

138-22-7 Butyl lactate 146 1.4 0.8 100 -0.16 Bowmer et al.

6382-06-5 Pentyl lactate 160 1.9 1.3 11 -1.16 Bowmer et al.

CBI CBI 328 1.7 2.5 -2.12 P00-____

5464-71-1 Octyl lactate 202 3.5 2.8 3.2 -1.80 Bowmer et al.

CBI CBI 487 3.4 3 4.5 -2.03 P02-____

CBI CBI 487 3.4 3.0 7 -1.84 P05-____/P02-____

103-09-3 2-Ethylhexyl acetate 172 3.7 3.7 15 -1.06 Datasheet

CBI CBI 362 3.9 3.8 0.11 -3.52 8(e)-____/P-90-____

CBI CBI 461 MF 4.2 2.6 0.27 -3.23 None given P-00-____

CBI CBI 244 4.8 4.3 0.3 -2.91 P92-____

CBI CBI 285 3.7 4.3 4.2 0.39 -2.86 None given P91-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8 3 * * None given P95-____

CBI CBI 252 6.3 5.4 * * P01-____

CBI CBI 284 5.4 5.5 4.7 * * None given P95-____

CBI CBI 262 6.7 5.6 6.64 * * HPLC P90-____

Data Not Included in SAR:

617-51-6 Isopropyl lactate 132 0.62 0.23 <100 <-0.12 Bowmer et al.

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.3 0.69 <32 <-0.66 Bowmer et al.

585-24-0/ 

68166-83-6/ 

77027-84-0 Isobutyl lactate 146 1.3 0.73 <32 Bowmer et al.

19329-89-6 Isoamyl or Isopentyl lactate 160 1.8 1.2 <10 <-1.2 Bowmer et al.

* indicates no effects at saturation

REFERENCES: 

Bowmer CT, Hooftman RN, Hanstveit AO, Venderbosch PWM, Van der Hoeven N. 

1998. The ecotoxicity and the biodegradability of lactic acid, alkyl lactate esters and 

lactate salts. Chemosphere 37(7):1317-1333.Confidential Business 

InformationConfidential Business Information 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

Page 66 of 148
SAR Esters 11/2007 

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.6157 (log Kow) + 0.5406 

The LC50 is in millimoles per liter (mM/L); N = 6 + 3; and the Coefficient of 

Determination (R2

) = 0.9013. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Fish (SW) 96-h LC50

y = -0.6157x + 0.5406

R2

 = 0.9013

n = 6 + 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

Page 67 of 148
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish SW 96-h 

LC50)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 29 -0.83 Ellington & Floyd, 1996 Staples et al. (1997)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 57.31 -0.53 Ellington & Floyd, 1996 Zaroogian et al. (1985)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 29.979 -0.87 Ellington & Floyd, 1996 Zaroogian et al. (1985)

84-66-2 Diethyl phthalate 222 2.5 2.7 2.4 29 -0.88 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 0.51 -2.79 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 4.7 3 -2.02 Ellington & Floyd, 1996 Staples et al. (1997)

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

51630-58-1 Fenvalerate 420 6.8 6.8 6.2 0.004 -5.02 Hansch & Leo, 1985 Zaroogian et al., 1985

52645-53-1 Permethrin 391 7.1 7.4 6.5 0.068 -3.76 Hansch & Leo, 1985 Zaroogian et al., 1985

Data Not Included in SAR:

131-11-3 Dimethyl phthalate 194 1.5 1.7 100-115 -0.29 - -0.23 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 >0.6 >-2.67 Staples et. al (1997)

85-68-7 Butylbenzyl phthalate 312 4.8 4.8 >0.68 >-2.66 Staples et. al (1997)

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 >1.36 >-2.39 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.78 >-2.63 Ellington & Floyd, 1996 Staples et. al (1997)

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 >0.48 >-2.91 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 8.1 >0.17 >-3.36 DeBruijn et al. 1989 Staples et. al (1997)

25724-58-7 

(68515-51-5)

Di-(n-hexyl, n-octyl, ndecyl)- phthalate 390 8.9 8.5 >0.37 >-3.02 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.52 >-2.91 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 11 10 >0.47 >-2.98 Staples et. al (1997)

3648-20-2 Diundecyl phthalate 475 12 12 >0.22 >-3.33 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 14 >0.65 >-2.91 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of toxicity to marine species 

with structure activity models developed to estimate toxicity to freshwater fish. Aquatic 

Toxicology, 6:251-270. 

Page 68 of 148
SAR Esters 11/2007 

MYSID SHRIMP (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.8003 (log Kow) + 0.8931 

The LC50 is in millimoles per liter (mM/L); N = 4 + 2; and the Coefficient of 

Determination (R2

) = 0.9433. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Mysid (SW) 96-h LC50

y = -0.8003x + 0.8931

R2

 = 0.9433

n = 4 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

Page 69 of 148
LIMITATIONS: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

Inv 96-h 

LC50 

(mg/L)

Log Mysid 

(SW) Inv 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Mysid SW Inv 96-h 

LC50)

131-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 68.6 -0.45 Ellington & Floyd, 1996 Staples et. al (1997)

84-66-2 Diethyl phthalate 222 2.5 2.7 4.5 10.3 -1.33 Ellington & Floyd, 1996 Staples et. al (1997)

84-74-2 Dibutyl phthalate 278 4.7 4.6 4.5 0.5 -2.75 Ellington & Floyd, 1996 Staples et. al (1997)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.9 -2.54 Ellington & Floyd, 1996 Staples et. al (1997)

Kow Limit 5 5 -3.51 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

51630-58-1 Fenvalerate 420 6.8 6.8 6.2 0.0001 -6.62 Hansch et al., 1995 Zaroogian et al., 1985

Data Not Included in SAR:

85-69-8 Butyl 2-ethylhexyl phthalate 334 6.6 6.5 >0.5 >-2.82 Staples et. al (1997)

84-75-3 Dihexyl phthalate 335 6.8 6.6 6.8 >0.32 >-3.02 Ellington & Floyd, 1996 Staples et. al (1997)

103-23-1 Di(2-ethylhexyl) adipate 371 7.9 8.1 > 0.23 >-3.2 8(e)-10258

27554-26-3 Diisooctyl phthalate 390 8.6 8.4 >0.55 >-2.85 Staples et. al (1997)

117-81-7 Di-(2-ethylhexyl) phthalate 391 8.6 8.4 7.6 >0.37 >-3.02 DeBruijn et al. 1989 Staples et. al (1997)

25724-58-7 Di-(n-hexyl, n-octyl, n- 390 8.9 8.5 >0.26 >-3.18 Staples et. al (1997)

28553-12-0 Diisononyl phthalate 419 9.7 9.4 >0.39 >-3.03 Staples et. al (1997)

26761-40-0 Diisodecyl phthalate 447 11 10 >0.08 >-3.75 Staples et. al (1997)

3648-20-2 Diundecyl phthalate 475 12 12 >0.29 >-3.21 Staples et. al (1997)

119-06-2 Ditridecyl phthalate 531 14 14 >0.8 >-2.81 Staples et. al (1997)

* indicates no effects at saturation

REFERENCES: 

Staple CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Zaroogian G, JF Heltshe and M Johnson. 1985. Estimation of toxicity to marine species 

with structure activity models developed to estimate toxicity to freshwater fish. Aquatic 

Toxicology. 6:251-270. 

Page 70 of 148
SAR Esters 11/2007 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

The fish (SW) chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = - 0.5338 (log Kow) - 0.4594 

The ChV is in millimoles per liter (mM/L); N = 0 + 2; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8 

Maximum MW: 1,000 

GRAPH: 

SAR for: 

Esters, Fish (SW) ChV

y = -0.5338x - 0.4594

n = 0 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

Page 71 of 148
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

ChV (mg/L)

Log Fish 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish SW ChV)

0 0 -0.46 1/10 F96 (SW) Esters SAR

Kow Limit 8 8 -4.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Page 72 of 148
SAR Esters 11/2007 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp ChV values used to develop this SAR were measured and 

the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -1.7097 (log Kow) + 4.5873 

The ChV is in millimoles per liter (mM/L); N = 1 + 1; and the Coefficient of Determination 

(R2

) = N/A. To convert the ChV from mM/L to mg/L, multiply by the molecular weight of 

the compound. 

Maximum Kow: 8 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Class, Mysid (SW) ChV

y = -1.7097x + 4.5873

n = 1 + 1

-10.00

-8.00

-6.00

-4.00

-2.00

0.00

2.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid (SW) ChV (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

Page 73 of 148
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Mysid SW ChV)

85-68-7 Butyl-benzyl phthalate 312 4.8 4.8 4.7 0.075 -3.62 Ellington & Floyd, 1999 Staples et. al (1997)

Kow Limit 8 8 -9.09 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Staples CA, Adams W, Parkerton TF, Gorsuch JW, Biddinger GR, Reinert KH. 1997. 

Aquatic toxicity of eighteen phthalate esters. Environmental Toxicology and Chemistry, 

16 (5): 875-891. 

Page 74 of 148
SAR Esters 11/2007 

EARTHWORM 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The earthworm 14-d LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.3224 (log Kow) + 1.76 

The LC50 is in millimoles per kilogram dry weight soil (mM/kg dry weight); N = 1+ 1; and 

the Coefficient of Determination (R2

) = N/A. To convert the LC50 from mM/kg to mg/kg, 

multiply by the molecular weight of the compound. 

Maximum Kow: 6 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Esters, Earthworm 14-d LC50

y = -0.3224x + 1.76

n = 1 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Earthworm 14-d LC

5

(mmol/kg)

APPLICATION: 

This SAR may be used to estimate toxicity for the following esters: 

 1. Acetates 

 2. Benzoates 

 3. Dicarboxylic aliphatics 

 4. Phthalates derived from aliphatic alcohols and phenol. 

LIMITATIONS: 

If the log Kow value is greater than 6.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Page 75 of 148
DATA: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

LC50 (mg/kg)

Log 

Earthworm 

LC50 

(mmol/kg) Reference (Meas. Kow) Reference Earthworm (LC50)

113-11-3 Dimethyl phthalate 194 1.5 1.7 1.6 3160 1.21 Ellington & Floyd, 1996 Neuhauser et al., 1985

Kow Limit 6 6 -0.17 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 468 1.6 2.8 3 * * None given P-95-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The 

toxicity of selected organic chemicals to the earthworm Eisenia fetida. Journal of 

Environmental Quality 14: 383-388. 

Page 76 of 148
SAR Neutral Organics 12/2007

 

FISH 96-h LC50 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 

1.67). The SAR equation used to estimate toxicity is: 

Log LC50 (mmol/L) = -0.8799 log Kow + 1.6467 

The LC50 is in millimoles per liter (mM/L); N = 327 + 61; and the Coefficient of Determination 

(R2

) = 0.8753. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish 96-h LC50

y = -0.8799x + 1.6467

R2

 = 0.8753

n = 327 + 61

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

Page 77 of 148
2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the 

water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow 

(M)

F 96-h 

LC50 

(mg/L)

Log 

F 96-h LC50 

(mmol/L) Reference (meas. Kow) Reference (LC50)

112-27-6 Triethylene Glycol 150 -1.2 -1.8 59,900 2.60 DUL

112-27-6 Triethylene Glycol 150 -1.2 -1.8 70,200 2.67 DUL

112-27-6 Triethylene Glycol 150 -1.2 -1.8 77,400 2.71 DUL

111-46-6 2-Hydroxyethyl Ether 106 -1.3 -1.5 75200 2.85 DUL

67-68-5 Dimethyl Sulfoxide 78 -1.4 -1.2 -1.35 34000 2.64 Hansch & Leo, 1985 DUL

111-90-0 2-(2-Ethoxyethoxy)ethanol 134 -0.15 -0.69 -0.54 26,500 2.30 Funasaki et al., 1984 DUL

67-56-1 Methanol 32 -0.76 -0.63 -0.77 29400 2.96 Hansch & Leo, 1985 DUL

110-88-3 s-Trioxane 90 -0.56 -0.56 -0.43 5950 1.82 Hansch et al., 1995 DUL

127-19-5 N,N-Dimethyl acetamide 87 -0.96 -0.49 -0.77 13300 2.18 Hansch & Leo, 1985 CAS - Kennedy, 1986

123-91-1 1,4-Dioxane 88 -0.49 -0.32 -0.27 9850 2.05 Hansch & Leo, 1985 DUL

123-91-1 1,4-Dioxane 88 -0.49 -0.32 -0.27 10800 2.09 Hansch & Leo, 1985 DUL

CBI CBI 116 0 -0.3 431 0.57 P90-____

67-64-1 Acetone 58 -0.21 -0.24 -0.24 10700 2.27 Hansch & Leo, 1985 CAS -Mount & Stephan, 1967

67-64-1 Acetone 58 -0.21 -0.24 -0.24 8120 2.15 Hansch & Leo, 1985 DUL

67-64-1 Acetone 58 -0.21 -0.24 -0.24 7280 2.10 Hansch & Leo, 1985 DUL

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6210 2.03 Hansch & Leo, 1985 DUL

126-33-0 Sulfolane 120 -0.9 -0.24 -0.77 1760 1.17 Hansch & Leo, 1985 Shell, 1984

126-33-0 Sulfolane 120 -0.9 -0.24 -0.77 1930 1.21 Hansch & Leo, 1985 Shell, 1984

109-87-5 Dimethoxymethane 76 -0.43 -0.19 0 6990 1.96 Hansch & Leo, 1985 DUL

75-05-8 Acetonitrile 41 -0.39 -0.15 -0.34 1640 1.60 Hansch & Leo, 1985 DUL

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 15300 2.52 Hansch & Leo, 1985 DUL

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 14200 2.49 Hansch & Leo, 1985 DUL

CBI CBI 128 0.2 0.18 0.05 1470 1.06 P92-____ P92-____

78-93-3 2-Butanone 72 0.26 0.26 0.29 3220 1.65 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 9640 2.21 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 10400 2.24 Hansch & Leo, 1985 DUL

67-63-0 2-Propanol 60 0.07 0.28 0.05 6550 2.04 Hansch & Leo, 1985 DUL

107-12-0 Propionitrile 55 0.14 0.35 0.16 1520 1.44 Hansch & Leo, 1985 DUL

71-23-8 1-Propanol 60 0.29 0.35 0.25 4630 1.89 Hansch & Leo, 1985 DUL

71-23-8 1-Propanol 60 0.29 0.35 0.25 4480 1.87 Hansch & Leo, 1985 DUL

100-70-9 2-Cyanopyridine 104 0.27 0.35 0.45 726 0.84 Sangster, 1994 DUL

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 1930 1.25 Tanii & Hashimoto, 1986 DUL, CAS

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 670 0.79 Tanii & Hashimoto, 1985 CAS

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 720 0.82 Tanii & Hashimoto, 1985 CAS

4412-91-3 3-Furanmethanol 98 0.28 0.45 0.3 508 0.71 Hansch, C. et al. 1995 Veith et al., 1983

CBI CBI 118 -0.4 0.46 7400 1.80 P92-____

1122-54-9 4-Acetylpyridine 121 0.48 0.49 0.48 168 0.14 Hansch & Leo, 1985 DUL

685-91-6 N,N-Diethylacetamide 115 0.26 0.5 0.34 1500 1.12 Hansch & Leo, 1985 DUL

107-41-5 2-Methyl-2,4-pentanediol 118 -0.68 0.58 10700 1.96 DUL

120-07-0 N-Phenyldiethanolamine 181 0.6 0.63 735 0.61 DUL

563-80-4 3-Methyl-2-butanone 86 0.57 0.67 0.84 864 1.00 Hansch et al., 1995 DUL

75-65-0 2-Methyl-2-Propanol 74 0.47 0.73 0.35 6410 1.94 Hansch & Leo, 1985 DUL

55-21-0 Benzamide 121 0.66 0.74 0.64 661 0.74 Hansch & Leo, 1985 DUL

96-22-0 3-Pentanone 86 0.79 0.75 0.99 1540 1.25 Hansch & Leo, 1985 DUL

107-87-9 2-Pentanone 86 0.91 0.75 0.91 1240 1.16 Hansch & Leo, 1985 DUL

693-93-6 4-Methyloxazole 83 0.09 0.76 1390 1.22 DUL

78-83-1 2-Methy-1-propanol 74 0.69 0.77 0.76 1430 1.29 Hansch & Leo, 1985 DUL

78-92-2 (+-)-2-Butanol 74 0.60 0.77 0.61 3670 1.69 Hansch & Leo, 1985 DUL

110-86-1 Pyridine 79 0.65 0.8 0.65 106 0.13 Hansch & Leo, 1985 DUL

Page 78 of 148
110-86-1 Pyridine 79 0.65 0.8 0.65 93.8 0.07 Hansch & Leo, 1985 DUL

3424-93-9 o-Methoxybenzamide 151 0.86 0.82 0.86 120 -0.10 Hansch & Leo, 1985 DUL

71-36-3 1-Butanol 74 0.82 0.84 0.88 1730 1.37 Hansch & Leo, 1985 DUL

2859-67-8 3-(3-Pyridyl)-1-propanol 137 0.22 0.87 0.6 150 0.04 Hansch & Leo, 1985 DUL

109-97-7 Pyrrole 67 0.76 0.88 0.75 210 0.50 Hansch & Leo, 1985 DUL

109-99-9 Tetrahydrofuran 72 0.33 0.94 0.46 2160 1.48 Hansch & Leo, 1985 DUL

60-29-7 Diethyl Ether 74 0.87 1.1 0.89 2560 1.54 Hansch & Leo, 1985 DUL

108-94-1 Cyclohexanone 98 0.81 1.1 0.81 527 0.73 Hansch & Leo, 1985 DUL

108-94-1 Cyclohexanone 98 0.81 1.1 0.81 732 0.87 Hansch & Leo, 1985 DUL

75-97-8 3,3-Dimethyl-2-butanone 100 0.97 1.1 1.20 87 -0.06 Hansch et al., 1995 DUL

932-16-1 2-Acetyl-1-methylpyrrole 123 0.84 1.1 157 0.11 DUL

100-79-8 Solketal 132 0.19 1.1 16700 2.10 DUL

122-99-6 2-Phenoxyethanol 138 1.2 1.1 1.16 344 0.40 Hansch & Leo, 1985 DUL

920-66-1 1,1,1,3,3,3-Hexafluoro-2-propanol 168 1.6 1.1 1.66 244 0.16 Pomona, 1987 DUL

29911-28-2 Dipropylene glycol n-butyl ether 190 0.12 1.1 1.7 840 0.65 Datasheet SIDS

108-10-1 4-Methyl-2-pentanone 100 1.2 1.2 1.31 505 0.70 Tanii & Hashimoto, 1986 DUL

108-10-1 4-Methyl-2-pentanone 100 1.2 1.2 1.31 540 0.73 Tanii & Hashimoto, 1986 DUL

591-78-6 2-Hexanone 100 1.4 1.2 1.38 428 0.63 Hansch & Leo, 1985 DUL

115-20-8 2,2,2-trichloroethanol 149 1.5 1.2 1.4 299 0.30 Hansch, C. et al. 1995 Veith et al., 1983

13909-73-4 2', 3', 4'-Trimethoxyacetophenone 210 1.6 1.2 1.63 172 -0.09 Hansch et al., 1995 DUL

13909-73-4 2', 3', 4'-Trimethoxyacetophenone 210 1.6 1.2 1.63 229 0.04 Hansch et al., 1995 DUL

75-09-2 Dichloromethane 85 1.2 1.3 1.25 330 0.59 Hansch & Leo, 1985 DUL

71-41-0 1-Pentanol 88 1.4 1.3 1.51 472 0.73 Sangster, 1994 DUL

629-40-3 1,6-Dicyanohexane 136 0.63 1.3 0.59 528 0.59 Tanii & Hashimoto, 1985 DUL

126-81-8 5, 5-Dimethyl-1,3-cyclohexanedione 140 0.59 1.3 11500 1.91 DUL

383-63-1 Ethyl trifluoroacetate 142 1.3 1.3 1.18 10000 1.85 Hansch & Leo, 1985 DUL

CBI CBI 248 1.9 1.3 564 0.36 P88-____

108-99-6 3-Picoline 93 1.1 1.35 1.2 144 0.19 Hansch & Leo, 1985 DUL

110-00-9 Furan 68 1.3 1.4 1.34 61 -0.05 Hansch & Leo, 1985 DUL

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 672 0.88 Hansch et al., 1995 DUL

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 706 0.90 Hansch et al., 1995 Veith et al., 1983

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 980 1.05 Hansch et al., 1995 CAS-Wetal, 2001

1634-04-4 tert-Butyl Methyl Ether 88 1.1 1.4 0.94 1057 1.08 Hansch et al., 1995 CAS-Wetal, 2001

108-89-4 4-Picoline 93 1.1 1.4 1.22 403 0.64 Hansch & Leo, 1985 DUL

109-06-8 2-Picoline 93 1.1 1.4 1.11 897 0.98 Hansch & Leo, 1985 DUL

497-37-0 exo-Norborneol 112 1 1.5 228 0.31 DUL

67-66-3 Chloroform 119 2.0 1.5 1.97 70.7 -0.23 Hansch & Leo, 1985 DUL

29553-26-2 2-Methyl-3,3,4,4-tetrafluoro-2-butanol 160 1 1.5 582 0.56 DUL

108-93-0 Cyclohexanol 100 1.3 1.6 1.23 704 0.85 Hansch & Leo, 1985 DUL

928-96-1 cis-3-Hexen-1-ol 100 1.4 1.6 381 0.58 DUL

928-97-2 trans-3-Hexen-1-ol 100 1.4 1.6 271 0.43 DUL

100-61-8 N-Methylaniline 107 1.6 1.6 1.66 100 -0.03 Hansch & Leo, 1985 DUL

5683-33-0 2-Dimethylaminopyridine 122 1.7 1.6 1.65 127 0.02 Yamagami et al., 1990 DUL

22726-00-7 m-Bromobenzamide 200 1.7 1.6 1.65 92.7 -0.33 Hansch et al., 1995 DUL

77-74-7 3-Methyl-3-pentanol 102 1.5 1.7 672 0.82 DUL

110-12-3 5-Methyl-2-hexanone 114 1.8 1.7 1.88 159 0.14 Tanii & Hashimoto, 1986 DUL

110-43-0 2-Heptanone 114 1.9 1.7 1.98 131 0.06 Hansch & Leo, 1985 DUL

98-86-2 Acetophenone 120 1.6 1.7 1.58 162 0.13 Hansch & Leo, 1985 DUL

CBI CBI 172 1.7 1.7 180 0.02 P94-____

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 136 0.14 Hansch & Leo, 1985 DUL

111-27-3 1-Hexanol 102 1.9 1.8 2.03 97.7 -0.02 Hansch & Leo, 1985 DUL

100-71-0 2-Ethylpyridine 107 1.7 1.8 1.69 414 0.59 Hansch & Leo, 1985 DUL

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 119 -0.01 Hansch & Leo, 1985 DUL

459-59-6 4-Fluoro-N-methylaniline 125 2.1 1.8 38.4 -0.51 DUL

108-20-3 Isopropyl Ether 102 1.5 1.9 1.52 786 0.89 Funasaki et al., 1985 DUL

20662-84-4 2,4,5-Trimethyloxazole 111 2.2 1.9 448 0.61 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 12.6 -0.79 Hansch & Leo, 1985 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 24.6 -0.50 Hansch & Leo, 1985 DUL

71-43-2 Benzene 78 2.1 2.0 2.13 5.3 -1.17 Hansch & Leo, 1985 CAS - ETFS

71-43-2 Benzene 78 2.1 2.0 2.13 22 -0.55 Hansch & Leo, 1985 CAS - ETFS

71-43-2 Benzene 78 2.1 2.0 2.13 33 -0.37 Hansch & Leo, 1985 CAS - ETFS

18368-63-3 6-Chloro-2-picoline 128 1.9 2 232 0.26 DUL

350-46-9 1-Fluoro-4-nitrobenzene 141 2 2 1.8 28.4 -0.70 Hansch & Leo, 1985 DUL

761-65-9 N,N-Dibutylformamide 157 2.1 2 89.3 -0.25 DUL

14548-46-0 4-Benzoylpyridine 183 2 2 1.98 103 -0.25 Hansch & Leo, 1985 DUL

79-00-5 1,1,2-Trichloroethane 133 2.1 2.0 1.89 81.6 -0.21 Pomona, 1987 DUL

600-36-2 2,4-Dimethyl-3-pentanol 116 1.9 2.1 163 0.15 DUL

529-19-1 o-Tolunitrile 117 2.2 2.1 2.2 44.7 -0.42 Pomona, 1987 DUL

110-93-0 6-Methyl-5-hepten-2-one 126 1.8 2.1 85.7 -0.17 DUL

91-22-5 Quinoline 129 2.0 2.1 2.03 77.8 -0.22 Hansch & Leo, 1985 DUL

552-41-0 2'-hydroxy-4'-methoxyacetophenone 166 2 2.1 2 54.9 -0.48 BioByte, 1995 Veith et al., 1983

6001-64-5 1,1,1-Trichloro-2-methyl-2-propanol Hydrate 177 2 2.1 2.03 135 -0.12 Hansch & Leo, 1985 DUL

5465-65-6 4'-Chloro-3'-nitroacetophenone 200 2 2.1 5.5 -1.56 DUL

945-51-7 Phenyl Sulfoxide 202 2.1 2.1 2.06 87.3 -0.36 Hansch & Leo, 1985 DUL

Page 79 of 148
121-69-7 N,N-Dimethylaniline 121 2.3 2.2 2.31 78.2 -0.19 Hansch & Leo, 1985 DUL

121-69-7 N,N-Dimethylaniline 121 2.3 2.2 2.31 52.6 -0.36 Hansch & Leo, 1985 DUL

106-94-5 1-Bromopropane 123 2.1 2.2 2.1 67.3 -0.26 Hansch & Leo, 1985 DUL

111-13-7 2-Octanone 128 2.4 2.2 2.37 36 -0.55 Tanii & Hashimoto, 1986 DUL

95-16-9 Benzothiazole 135 2.2 2.2 1.99 64 -0.32 Brown & Lee, 1992 CAS

150-78-7 p-Dimethoxybenzene 138 2.2 2.2 2.04 117 -0.07 Dunn et al., 1983 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 20.3 -0.92 Hansch & Leo, 1985 DUL

25322-20-7 Tetrachloroethane 168 2.6 2.2 2.4 13.5 -1.09 Hansch, C. et al. 1995 Veith et al., 1983

91-88-3 2-(N-Ethyl-m-toluidino)ethanol 179 2.4 2.2 52.9 -0.53 DUL

621-08-9 Benzyl Sulfoxide 230 2 2.2 1.99 80.1 -0.46 Hansch et al., 1995 DUL

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 127 0.05 Sangster, 1994 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 94.2 -0.08 Hansch & Leo, 1985 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 131 0.06 Hansch & Leo, 1985 DUL

111-70-6 1-Heptanol 116 2.4 2.3 2.62 34.5 -0.53 Sangster, 1994 DUL

134-62-3 N,N-Diethyl-m-toluamide 191 2.2 2.3 2.18 110 -0.24 Sangster, 1993 DUL

1717-00-6 1,1-Dichloro-1-fluoro ethane 117 2 2.4 150 0.11 FYI-695

CBI CBI 117 2 2.4 20 -0.77 P88-____

104-90-5 5-Ethyl-2-methylpyridine (2-picoline, 5-ethyl) 121 2.5 2.4 81.1 -0.17 DUL, CAS

104-90-5 5-Ethyl-2-methylpyridine 121 2.5 2.4 70 -0.24 CAS

99-08-1 m-Nitrotoluene 137 2.4 2.4 2.45 25.6 -0.73 Hansch & Leo, 1985 DUL

56-23-5 Carbon Tetrachloride 154 2.9 2.4 2.83 41.4 -0.57 Hansch & Leo, 1985 DUL

4916-57-8 1,2-Bis(4-pyridyl)ethane 184 1.6 2.4 151 -0.09 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 36.2 -0.41 Hansch & Leo, 1985 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 31.7 -0.46 Hansch & Leo, 1985 DUL

108-88-3 Toluene 92 2.6 2.5 2.73 17.5 -0.72 Hansch & Leo, 1985 CAS - ETFS

108-88-3 Toluene 92 2.6 2.5 2.73 38.1 -0.38 Hansch & Leo, 1985 CAS - ETFS

625-86-5 2,5-Dimethylfuran 96 2.3 2.5 2.24 71.1 -0.13 Hansch et al., 1995 DUL

271-89-6 2,3-Benzofuran 118 2.7 2.5 2.67 14 -0.93 Hansch & Leo, 1985 DUL

496-16-2 2,3-Dihydrobenzofuran 120 2 2.5 2.14 81.7 -0.17 Hansch & Leo, 1985 DUL

79-01-6 1,1,2-trichloroethylene 131 2.6 2.5 2.4 44.1 -0.47 Hansch, C. et al., 1995 Veith et al., 1983

589-09-3 N-Allylaniline 133 2.2 2.5 35.9 -0.57 DUL

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 66.5 -0.34 Chem Inspect Test Inst. 1992DUL

5395-75-5 3,6-Dithiaoctane 150 2.5 2.5 60.2 -0.40 DUL

88-73-3 1-Chloro-2-nitrobenzene 158 2.4 2.5 2.2 29.6 -0.73 Hansch & Leo, 1985 DUL

121-73-3 1-Chloro-2-nitrobenzene 158 2.6 2.5 2.46 18.8 -0.92 Hansch et al., 1995 DUL

368-77-4 a,a,a-Trifluoro-m-tolunitrile 171 2.5 2.5 47.7 -0.55 DUL

447-60-9 a,a,a-Trifluoro-o-tolunitile 171 2.5 2.5 42.2 -0.61 DUL

CBI CBI 530 2.7 2.5 206 -0.41 P98-____

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 16.9 -0.83 Sangster, 1994 DUL

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 4.5 -1.40 Sangster, 1994 CAS-Bailey et al., 1985

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 7.4 -1.18 Sangster, 1994 CAS-Bailey et al., 1985

83-34-1 3-Methyindole 131 2.2 2.6 2.60 8.84 -1.17 Hansch & Leo, 1985 DUL

700-58-3 2-Adamantanone 150 1.5 2.6 60.8 -0.39 DUL

939-23-1 4-Phenylpyridine 155 2.5 2.6 2.59 16.1 -0.98 Hansch & Leo, 1985 DUL

95-52-3 2-Fluorotoluene 110 2.8 2.7 19.3 -0.76 DUL

95-52-3 2-Fluorotoluene 110 2.8 2.7 19.6 -0.75 DUL

15045-43-9 2, 2, 5, 5-Tetramethyltetrahydrofuran 128 2.1 2.7 2.06 168 0.12 Hansch et al., 1995 DUL

104-76-7 2-Ethylhexanol 130 2.8 2.7 28.2 -0.66 DUL

104-76-7 2-Ethylhexanol 130 2.8 2.7 17.1 -0.88 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 28 -0.67 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 29.6 -0.64 CAS-SIDS

104-76-7 2-Ethylhexanol 130 2.8 2.7 34 -0.58 CAS-SIDS

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 52.9 -0.40 Hansch & Leo, 1985 DUL

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 42.3 -0.50 Hansch & Leo, 1985 DUL

99-97-8 N,N-Dimethyl-p-toluidine 135 2.8 2.7 2.81 52 -0.41 Sangster, 1993 DUL

99-97-8 N,N-Dimethyl-p-toluidine 135 2.8 2.7 2.81 46 -0.47 Sangster, 1993 DUL

102-27-2 N-Ethyl-m-toluidine 135 2.7 2.7 49.5 -0.44 DUL

109-65-9 1-Bromobutane 137 2.7 2.7 2.75 36.7 -0.57 Hansch & Leo, 1985 DUL

502-56-7 5-Nonanone 142 3 2.7 31 -0.66 DUL

821-55-6 2-Nonanone 142 3 2.7 3.14 15.2 -0.97 Hansch et al., 1995 DUL

5673-07-4 2,6-Dimethoxytoluene 152 2.9 2.7 2.87 20.2 -0.88 Nakagawa et al., 1992 DUL

6575-09-3 2-Chloro-6-methylbenzonitrile 152 2.8 2.7 15.1 -1.00 DUL

110-56-5 1,4-Dichlorobutane 127 2.2 2.8 51.6 -0.39 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.5 -0.98 Hansch et al., 1995 Broderius et al., 2005

111-87-5 n-Octanol 130 2.9 2.8 3 13.5 -0.98 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 14.6 -0.95 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.1 -1.00 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 14 -0.97 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13.1 -1.00 Hansch et al., 1995 DUL

111-87-5 n-Octanol 130 2.9 2.8 3 13 -1.00 Hansch et al., 1995 DUL

CBI CBI 172 3 2.8 2.74 5.4 -1.50 Hansch et al., 1995 P93-____

CBI CBI 172 3 2.8 2.74 17 -1.01 Hansch et al., 1995 P93-____

80965-30-6 4-(4-Methyl-1-piperidinyl) pyridine 176 3.3 2.8 7.8 -1.35 P83-____; 8(e)-____

592-46-1 2,4-Hexadiene 82 3 2.9 2.8 20.6 -0.60 Hansch et al., 1995 DUL

Page 80 of 148
498-66-8 Norbornylene 94 2.6 2.9 10 -0.97 DUL

100-42-5 Styrene 104 2.9 2.9 2.95 4.02 -1.41 Hansch & Leo, 1985 DUL

111-47-7 n-Propyl Sulfide 118 3 2.9 21.7 -0.74 DUL

464-45-9 [(1S)-endo]-(-)-Borneol 154 2.6 2.9 2.32 67.8 -0.36 Hansch et al., 1995 DUL

464-45-9 [(1S)-endo]-(-)-Borneol 154 2.6 2.9 2.32 59 -0.42 Hansch et al., 1995 DUL

103-05-9 Benzyl-tert-butanol 164 2.4 2.9 66.4 -0.39 DUL

709-98-8 Propanil 218 3.3 2.9 3.07 8.6 -1.40 Hansch & Leo, 1985 DUL

14548-45-9 4-Bromophenyl 3-Pyridyl Ketone 262 3 2.9 20.4 -1.11 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 12.1 -0.94 Hansch & Leo, 1985 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 9.09 -1.07 Hansch & Leo, 1985 DUL

100-41-4 Ethylbenzene 106 3.2 3 3.15 14 -0.88 Hansch & Leo, 1985 CAS - ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 45.3 -0.37 Hansch & Leo, 1985 CAS - ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 70.4 -0.18 Hansch & Leo, 1985 CAS - ETFS

142-96-1 Butyl Ether 130 3 3 3.21 32.3 -0.60 Hansch et al., 1995 DUL

464-48-2 (1S)-(-)-Camphor 152 2.2 3 17 -0.95 DUL

363-72-4 Pentafluorobenzene 168 2.9 3 2.53 27 -0.79 Hetel, 1995 DUL

2234-16-4 2', 4'-Dichloroacetophenone 189 2.7 3 11.7 -1.21 DUL

75-47-8 Iodoform 394 3.5 3.0 2.92 -2.13 DUL

513-81-5 2,3-Dimethyl-1,3-butadiene 82 2.7 3.1 6.91 -1.07 DUL

95-47-6 o-Xylene 106 3.1 3.1 3.12 16.4 -0.81 Hansch & Leo, 1985 DUL

95-47-6 o-Xylene 106 3.1 3.1 3.12 16.4 -0.81 Hansch & Leo, 1985 DUL

106-42-3 p-Xylene 106 3.1 3.1 3.15 8.87 -1.08 Hansch & Leo, 1985 DUL

108-38-3 m-Xylene 106 3.1 3.1 3.2 16 -0.82 Hansch & Leo, 1985 DUL

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 13.4 -0.90 Hansch & Leo, 1985 DUL

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 24.5 -0.64 Hansch & Leo, 1985 CAS-Bailey et al., 1985

1330-20-7 Xylene, Mixed 106 3.1 3.1 3.12 15.7 -0.83 Hansch & Leo, 1985 CAS-Bailey et al., 1985

470-82-6 Cineole 154 2.8 3.1 2.5 102 -0.18 Hansch et al., 1995 DUL

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 6.65 -1.48 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 7.35 -1.44 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 7.53 -1.43 Hansch et al., 1995 DUL

110-82-7 Cyclohexane 84 3.4 3.2 3.44 4.53 -1.27 Hansch & Leo, 1985 DUL

91-20-3 Napthalene 128 3.3 3.2 3.3 6.14 -1.32 Hansch & Leo, 1985 DUL

91-66-7 N, N-Diethylaniline 149 3.2 3.2 3.31 16.4 -0.96 Hansch & Leo, 1985 DUL

693-54-9 2-Decanone 156 3.5 3.2 3.73 5.7 -1.44 Tanii et al., 1986 DUL

693-54-9 2-Decanone 156 3.5 3.2 3.73 4.1 -1.58 Tanii et al., 1986 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 15.3 -1.08 Hansch & Leo, 1985 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 14.2 -1.11 Hansch & Leo, 1985 DUL

CBI CBI 221 3.4 3.2 9.3 -1.38 P92-____

110-54-3 Hexane 86 3.9 3.3 3.9 2.5 -1.54 Hansch & Leo, 1985 DUL

2243-27-8 n-Octyl Cyanide 139 3.3 3.3 3.12 4.91 -1.45 Tanii & Hashimoto, 1984 DUL

2243-27-8 n-Octyl Cyanide 139 3.3 3.3 3.12 5.61 -1.39 Tanii & Hashimoto, 1984 DUL

628-76-2 1,5-Dichloropentane 141 2.8 3.3 25.3 -0.75 DUL

143-08-8 1-Nonanol 144 3.5 3.3 3.77 5.7 -1.40 Tewari et al., 1982 DUL

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 9.47 -1.19 Hansch et al., 1995 DUL

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 1.12 -2.12 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 4 -1.57 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 4.28 -1.54 Hansch et al., 1995 CAS - ETFS

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 8.03 -1.26 Hansch et al., 1995 DUL

122-39-4 Diphenylamine 169 3.6 3.3 3.5 2.2 -1.89 Hansch & Leo, 1985 U.S. EPA RED

122-39-4 Diphenylamine 169 3.6 3.3 3.5 3.79 -1.65 Hansch & Leo, 1985 DUL

2362-61-0 trans-2-Phenyl-1-cyclohexanol 176 2.7 3.3 44.4 -0.60 DUL

CBI CBI 197 2.4 3.3 17.8 -1.04 Z02-____

76-29-9 [(1R)-endo]-(+)-3-Bromocamphor 231 2.6 3.3 68.5 -0.53 DUL

4180-23-8 trans-Anethole 148 3.3 3.4 7.5 -1.30 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 33 -0.67 Li & Perdue, 1995 P89-____

2216-51-5 (1R, 2S, 5R)-(-)-Menthol 156 3.2 3.4 3.3 18.9 -0.92 Chem Inspect Test Inst., 199DUL

98-82-8 Isopropylbenzene 120 3.7 3.5 3.66 6.32 -1.28 Hansch & Leo, 1985 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.21 18.4 -0.92 Hansch & Leo, 1985 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.18 18.4 -0.92 Hansch & Leo, 1985 DUL

54576-32-8 3,8-Dithadecane 178 3.1 3.5 6.06 -1.47 DUL

56348-40-4 2,9-Dithiadecane 178 3.1 3.5 10.1 -1.25 DUL

95-63-6 1,2,4-Trimethylbenzene 120 3.6 3.6 3.63 7.72 -1.19 Hansch et al., 1995 DUL

107-47-1 tert-Butyl-sulfide 146 3.3 3.6 29.1 -0.70 DUL

1126-79-0 Butyl Phenyl Ether 150 3.6 3.6 5.77 -1.41 DUL

111-25-1 1-Bromohexane 165 3.7 3.6 3.8 3.45 -1.68 Hansch & Leo, 1985 DUL

13608-87-2 2', 3', 4'-Trichloroacetophenone 223 3.2 3.6 2 -2.05 DUL

CBI CBI 100 4.3 3.7 0.97 -2.01 P02-____

4253-89-8 Isopropyl Disulfide 150 3.4 3.7 8.31 -1.26 DUL

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.78 -1.97 Hansch & Leo, 1985 DUL

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.85 -1.96 Hansch & Leo, 1985 DUL

112-12-9 2-Undecanone 170 4 3.7 4.09 1.5 -2.05 Tanii & Hashimoto, 1986 DUL

89-69-0 1,2,4-Trichloro-5-nitrobenzene 226 3.7 3.7 3.48 0.78 -2.46 8(e)-14895 8(e)-14895

629-19-6 Propyl Disulfide 150 3.9 3.8 2.62 -1.76 DUL

92-52-4 Biphenyl 154 4 3.8 3.98 1.5 -2.01 Sangster, 1993 8(e)-3066

92-52-4 Biphenyl 154 4 3.8 3.98 4.7 -1.52 Sangster, 1993 8(e)-3066

Page 81 of 148
112-30-1 1-Decanol 158 4 3.8 4.57 2.4 -1.82 Pomona, 1987 DUL

95-75-0 3,4-Dichlorotoluene 161 3.9 3.8 3.95 2.91 -1.74 Biobyte, 1995 DUL

583-53-9 1,2-Dibromobenzene 236 3.7 3.8 3.64 4.05 -1.77 Hansch & Leo, 1985 DUL

544-40-1 n-Butyl Sulfide 146 4 3.9 3.58 -1.61 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 2.99 -1.78 Hansch et al., 1995 DUL

620-88-2 4-Nitrophenyl Phenyl Ether 215 4.3 3.9 3.92 2.65 -1.91 Nandihalli et al., 1993 DUL

CBI CBI 242 2.9 3.9 22 -1.04 P93-____

CBI CBI 107 4.9 4

2.76, 

5.18 0.31 -2.54 Datasheet P04-____/P04-____

764-13-6 2,5-Dimethyl-2,4-hexadiene 110 3.8 4.0 3.5 3.78 -1.46 Chem Inspect Test Inst., 199DUL

281-23-2 Adamantane 136 4 4.0 4.24 0.285 -2.68 Sangster, 1994 DUL

693-65-2 Dipentyl ether 158 4 4.0 3.14 -1.70 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 1.53 -2.19 Hansch et al., 1995 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 1.32 -2.25 Hansch et al., 1995 DUL

2176-62-7 Pentachloropyridine 251 3.8 4.0 3.53 0.47 -2.73 Hansch & Leo, 1985 Veith & Broderius

141-93-5 1,3-Diethylbenzene 134 4.2 4.1 4.57 4.15 -1.51 Sherblom & Eganhouse, 198DUL

101-84-8 Phenyl Ether 170 4.2 4.1 4.21 4 -1.63 Hansch & Leo, 1985 DUL

629-04-9 1-Bromoheptane 179 4.3 4.1 4.36 1.47 -2.09 Hansch & Leo, 1985 DUL

55792-61-5 2'-(Octyloxy)-acetanilide 263 4.3 4.1 0.45 -2.77 DUL

83-32-9 Acenapthene 154 3.8 4.2 3.9 1.73 -1.95 Hansch & Leo, 1985 DUL

6175-49-1 2-Dodecanone 184 4.6 4.2 1.18 -2.19 DUL

CBI CBI 198 5 4.2 2.3 -1.94 P95-____

85-01-8 Phenanthrene 178 4.5 4.3 4.46 3.2 -1.75 Hansch & Leo, 1985 CAS-Edsall, 1991

882-33-7 Phenyl Disulfide 218 4.4 4.3 4.41 0.11 -3.30 Hansch & Leo, 1985 DUL

CBI CBI 225 3.5 4.3 6.8 -1.52 P92-____

81-19-6 a,a-2,6-Tetrachlorotoluene 230 4.6 4.3 0.97 -2.37 Veith et al., 1983

CBI CBI 230 3.2 4.3 53 -0.64 P00-____

3558-69-8 2,6-Diphenylpyridine 231 4.8 4.3 4.82 0.212 -3.04 Hansch & Leo, 1985 DUL

CBI CBI 344 2.9 4.3 11.5 -1.48 P97-____

4795-86-2 (1S)-(-)-trans-pinane 138 4.7 4.4 5.7 -1.38 CAS-Edsall, 1991

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.234 -2.88 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.375 -2.68 Hansch & Leo, 1985 CAS - ETFS

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 0.54 -2.54 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 4 -1.67 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 1.1 -2.24 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 1 -2.28 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.9 -2.32 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 7.8 -1.38 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 2.4 -1.90 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 1.3 -2.16 Hansch et al., 1995 8(e)-3066

538-68-1 Amylbenzene 148 4.8 4.5 4.9 1.71 -1.94 Hansch & Leo, 1985 DUL

330-93-8 p-Fluorophenyl Ether 206 4.7 4.5 1.2 -2.23 DUL

330-93-8 p-Fluorophenyl Ether 206 4.7 4.5 1.06 -2.29 DUL

28675-08-3 2,4-Dichlorodiphenyl ether 239 5.6 4.5 5 0.66 -2.56 Kurz & Ballschmiter, 1999 Chui, 1990

110-06-5 t-Butyl Disulfide 178 4.2 4.6 1.37 -2.11 DUL

111-83-1 1-Bromooctane 193 4.8 4.6 4.89 0.838 -2.36 Hansch & Leo, 1985 DUL

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 1.1 -2.29 Hansch, C. et al. 1995 Veith et al., 1983

22094-81-1 Bicyclo(2.2.1)hept-2-ene, 5-butyl- 150 4.7 4.7 0.07 -3.33 8(e)-14623

593-08-8 2-Tridecanone 198 5.1 4.7 0.36 -2.74 DUL

7005-72-3 4-Chlorodiphenyl ether 205 5.1 4.7 4.7 0.73 -2.45 Kurz & Ballschmiter, 1999 Chui, 1990

5989-27-5 (R)-(+)-Limonene 136 4.3 4.8 4.6 0.702 -2.29 Li & Perdue, 1995 DUL

2437-25-4 n-Undecyl Cyanide 181 4.9 4.8 0.43 -2.62 DUL

112-53-8 1-Dodecanol 186 5.1 4.8 5.1 1.01 -2.27 Hansch, C. et al. 1995 Veith et al., 1983

955-83-9 2,5-Diphenylfuran 220 5.5 4.9 0.05 -3.64 DUL

CBI CBI 382 4.7 4.9 0.825 -2.67 8(e)-____

1647-16-1 1,9-Decadiene 138 5 5 0.29 -2.68 DUL

SAR data not included in regression equation:

CBI CBI 303 MF 2.5 2.73 * * NS P02-____

CBI CBI 387 1.7 2.5 * * P85-____

CBI CBI 663 1.9 2.5 * * L96-____

CBI CBI 303 3.1 * * P04-____

CBI CBI 250 2.7 3.2 * * P95-____

3085-42-5 4-Chlorophenyl Sulfoxide 271 3.7 3.4 * * DUL

90-47-1 Xanthone 196 2.5 3.8 3.39 * * Hansch et al., 1995 DUL

1120-16-7 Dodecanamide 199 4.1 3.8 * * DUL

624-38-4 1,4-Diiodobenzene 330 4.4 4.3 4.11 * * Hansch et al., 1995 DUL

462-18-0 7-Tridecanone 198 5 4.7 * * DUL

955-83-9 2,5-Diphenylfuran 220 5.5 4.9 * * DUL

CBI CBI 246 MF 4.9 * * P03-____

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 200 5.1 5.1 0.055 -3.56 P06-____; 8(e)-____

603-34-9 Triphenylamine 245 5.7 5.1 5.74 * * Hansch & Leo, 1985 DUL

27548-92-0 Isotridecan-1-ol 200 5.2 5.2 0.55 -2.56 8(e)-15285

68526-86-3 C11-14 isoalcohols, C13-rich 200 5.2 5.2 0.8 -2.40 8(e)-15284

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.3 -2.97 8(e)-8901

Page 82 of 148
3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.42 -2.83 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.14 -3.30 8(e)-9412

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.49 -2.76 8(e)-9279

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.4 -2.85 8(e)-9018

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.42 -2.83 8(e)-10299

3081-01-4

N-(1,4-dimethylpentyl)-N'-phenyl-pphenylenediamine 282 5.9 5.2 0.8 -2.55 8(e)-9898

112-70-9 1-Tridecanol 200 5.6 5.3 * * DUL

886-65-7 1,4-Diphenyl-1,3-butadiene 206 5 5.3 * * DUL

CBI CBI 253 4.5 5.3 0.59 -2.63 Z02-____

CBI CBI 258 4.2 5.3 12 -1.33 P00-____

103-19-5 p-Tolyl Disulfide 246 5.4 5.4 * * DUL

218-01-9 Chrysene 228 5.7 5.5 5.81 0.0609 -3.57 De Maagd et al., 1998 CAS - ETFS

CBI CBI 290 5.5 5.6 * * P97-____

31242-94-1 2,4,5,4'-Tetrachloro diphenyl ether 308 6.9 5.8 5.88 * * Kurz & Ballschmiter, 1999 Chui, 1990

92-51-3 Dicyclohexyl 166 5.9 5.9 * * DUL

CBI CBI 269 5.8 5.9 * * L06-____

CBI CBI 226 6.7 6.1 * * P91-____

CBI CBI 232 6.7 6.2 * * P90-____, -____, -____, S03-__

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.12 -3.39 Hansch & Leo, 1985 8(e)-3066

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.12 -3.39 Hansch & Leo, 1985 8(e)-3066

CBI CBI 338 6.1 6.3 * * P89-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 182 7 6.5 * * P00-____

CBI CBI 352 5.4 6.5 * * L91-____

629-82-3 Dioctyl ether 42 7.2 6.9 * * Veith et al., 1983

CBI CBI 525 6.9 5.1 * * Rekker P00-____

31242-93-0 2,4,4'-Trichlorodiphenyl ether 274 7.9 7.1 6.82 * * Kurz & Ballschmiter, 1999 Chui, 1990

CBI CBI 525 7.2 7.1 * * P98-____

143-28-2 cis-Octadecen-1-ol 268 7.7 7.5 * * DUL

85-22-3 2,3,4,5,6-Pentabromoethylbenzene 501 6.7 7.5 * * DUL

CBI CBI 463 8.3 7.8 * * P87-____

CBI CBI 332 8.6 8.2 * * P92-____

3808-87-5 2,4,5-Trichlorophenyl Disulfide 425 8.5 8.2 * * DUL

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 242 9.3 8.6 * * P98-____

CBI CBI 335 6.4 8.8 * * P95-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 345 12 11 * * P99-____

CBI CBI 517 12.2 11 * * P98-____

CBI CBI 736 16 11 * * P91-____

CBI CBI 694 15 12 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not used in SAR:

CBI CBI 488 -1.6 -4.3 10000 1.31 P95-____; NOEC

CBI CBI 320 -3.2 -3.8 830 0.41 P93-____; NOEC

87-72-9 L-Arabinose 150 -2.9 -2.9 -3.02 37700 2.40 Hansch & Leo, 1985

DUL; L-confirmation results in 

excess toxicity

CBI CBI 118 0.49 0.46 0.39 >1000 Binstein et al., 1993 P89-____; inequality

994-05-8 tert-Amyl Methyl Ether 102 1.6 1.9 580 0.75 8FYI-1052; not verified

CBI CBI MF 2.4 * * P92-____; SRC log kow too low

CBI CBI 216 2.5 3.4 140 -0.19 P93-____; 48-h test

CBI CBI 334 0.76 3.5 22 -1.18 L02-____; 48-h test

CBI CBI 196 1.6 3.5 150 -0.12 PC1822; 48-h test

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 1.7 -2.00 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 291 3.8 4.3 3.72 0.1 -3.46 Hansch & Leo, 1985 ETFS; excess toxicity

CBI CBI 182 5 4.6 4.56 3.5 -1.72 P92-1356-1 P92-____; EC>SH2O and 48-h 

CBI CBI 425 MF 5 91 -0.67 P92-____; 48-h test

63393-82-8 Doanol-25/alcohols, C12-15 alkyl 186 5.6 5.3 43 -0.64 8(e)-4803; unspecified purity

CBI CBI 341 5.2 5.6 * * P90-____; 48-h test

CBI CBI 260 6.8 6.4 5.3 * * P92-____

CBI CBI 272 7.2 6.6 * * P92-____; EC>SH2O and 72-h 

8001-35-2 Toxaphene 414 4.3 6.8 0.004 -5.01 ETFS; excess toxicity

3007-74-7 Dodecylaniline 261 7.5 7 high 8(e)-9166; unspecified value

CBI CBI 515 6.8 7 3.26 <0.100 P02-306 P02-____; NOEC

CBI CBI 378 MF 9 * * L99-____; 48-h test

CBI CBI 475 10 9.6 >5.11 * * P92-465 P92-____; 48-h test

CBI CBI 789 11 12 * * P94-____; 48-h test

CBI CBI 971 11 14 * * P89-____; 48-h test

1336-36-3 PCBs 0.002 ETFS; unspecified structure

CBI CBI 172 3 2.8 2.74 18 ≤-0.98 Hansch et al., 1995 P93-____

* indicates no effects at saturation

References: 

Bailey et al.. 1985. Aquatic Toxicology and Hazard Assessment. ASTM STP 891 p.193-212. 

Page 83 of 148
Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24, 

2005. p.3121 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990. Acute toxicities 

of organic chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake 

Superior Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [Note: the five 

volumes have different author sequence & publication years; DUL] 

Chui YC, Addison RF, and Law FCP. 1990. Acute toxicity and toxicokinetics of chlorinated 

diphenyl ethers in trout. Xenebiotica. 20(5): 489 

Edsall, CC. 1991. Acute toxicities to larval Rainbow trout of representative compounds detected 

in Great Lake fish. Bull. Env. Contam. Toxicol. 46(2):173-178. 

 

Mount DI and Stephen CE. 1967. A method for establishing acceptable toxicant limits for fish–

malathion and the butoxyethanol ester of 2,4-D. Trans. Amer. Fish. Soc. 96(2)185 

Shell. 1984. Unpublished information on the production, uses, and toxicity of sulfolane and Shell 

Technical Bulletin IC:71-20 (October, 1971, 20 pp) and Material Safety Data Sheet No. 5,620-4 

(January, 1083; 4 pp) submitted by JP Sepesi, Shell Oil Co.to M Greif, TSCA Interagency 

Testing Committee, January 12, 1984 in CRCS Inc. 1984. Sulfolame. IR-434. Rockville MD: 

CRCS, Inc., 11426 Rockville Pike. 

SIAR. 1991. SIDS Initial Assessment Report. SIAR for the 3rd SIAM. 2-Ethylhexanol. Sponsor 

country: United States and Sweden. Available at EPA docket. 

SIAR. 1993. SIDS Initial Assessment Report. SIAR for the 13th SIAM. N,N-Dimethylacetamide.. 

Sponsor country: Italy. Available at EPA docket. 

SIAR. 2005. SIDS Initial Assessment Report. SIAR for the 17th SIAM. 1-(2-Butoxy-1-

methylethoxy)propan-2-ol. Sponsor country: United States. Available at EPA docket. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact Sheet 

(ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue NW. 

United States Environmental Protection Agency (USEPA). 1998. Re-registration Eligibility 

Decision (RED) Document -Diphenylamine. Washington, DC: USEPA, OPPT. USEPA 738-R94-026. Available at http://www.epa.gov/REDS/2210red.pdf as of Dec. 2007. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), 

OPPT, USEPA, 1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data 

from data submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 

Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Page 84 of 148
U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

Veith GD, Cal DJ, and Brooke LT. 1983. Structure-toxicity relationships for the fathead 

minnow, Pimephales promelas: narcotic industrial chemicals. Canadian Journal of Fisheries 

and Aquatic Sciences 40: 743-748. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient water 

quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and Chemistry. 

20(5):1125-1132. 

 

Page 85 of 148
SAR NEUTRAL ORGANICS 07/20/2006

FISH 14-d LC50 

ESTIMATED TOXICITY: 

The fish 14-d LC50 values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.8729 log Kow + 1.6375 

The LC50 is in millimoles per liter (mM/L); N = 70 + 5; and the Coefficient of 

Determination (R2

) = 0.9173. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

 

Maximum Kow: 6.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish 14-d LC50

y = -0.8729x + 1.6375

R2

 = 0.9173

n = 70 + 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow

(EPI)

Log Fish 14-d LC5

0

(mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

Page 86 of 148
2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

F 14-d LC50 

(mg/L)

Log 

F 14-d LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

112-27-6 Trigol (triethyleneglycol) 150 -1.2 -1.8 62601 2.62 Konemann, 1981

111-46-6 Digol (diethyleneglycol) 106 -0.31 -1.5 61066 2.76 Konemann, 1981

107-21-1 Ethanediol (ethyleneglycol) 62 -1.4 -1.2 -1.36 49304 2.90 Hansch & Leo, 1985 Konemann, 1981

109-86-4 2-Methoxyethanol 76 -0.75 -0.91 -0.77 17434 2.36 Hansch & Leo, 1985 Konemann, 1981

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 16399 2.26 Hansch et al., 1995 Konemann, 1981

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6368 2.04 Hansch & Leo, 1985 Konemann, 1981

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 11051 2.38 Hansch & Leo, 1985 Konemann, 1981

109-59-1 2-Isopropoxyethanol 104 0.09 0 0.05 5466 1.72 Hansch & Leo, 1985 Konemann, 1981

143-22-6 Butyltrigol 206 1 0.0 197 -0.02 Konemann, 1981

67-63-0 Propanol-2 60 0.08 0.28 0.05 7061 2.07 Hansch & Leo, 1985 Konemann, 1981

112-34-5 Butyldigol 162 0.91 0.29 0.56 1149 0.85 Funasaki et al., 1984 Konemann, 1981

111-76-2 2-Butoxyethanol 118 0.84 0.57 0.83 983 0.92 Hansch & Leo, 1985 Konemann, 1981

75-65-0 2-Methylpropanol-2 74 0.47 0.73 0.35 3548 1.68 Hansch & Leo, 1985 Konemann, 1981

60-29-7 Diethylether 74 0.87 1.1 0.89 2138 1.46 Hansch & Leo, 1985 Konemann, 1981

584-02-1 Pentanol-3 88 1.1 1.3 1.21 989 1.05 Hansch & Leo, 1985 Konemann, 1981

75-09-2 Dichloromethane 85 1.2 1.3 1.25 294 0.54 Hansch & Leo, 1985 Konemann, 1981

67-66-3 Chloroform 119 2.0 1.5 1.97 102 -0.07 Hansch & Leo, 1985 Konemann, 1981

111-44-4 2,2'-Dichlorodiethylether 143 1 1.6 1.29 54 -0.42 Hansch & Leo, 1985 Konemann, 1981

75-34-3 1,1-Dichloroethane 99 1.8 1.8 1.79 202 0.31 Hansch & Leo, 1985 Konemann, 1981

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 106 0.03 Hansch & Leo, 1985 Konemann, 1981

71-43-2 Benzene 78 2.1 2.0 2.13 63 -0.09 Hansch & Leo, 1985 Konemann, 1981

79-00-5 1,1,2-Trichloroethane 133 2.1 2.0 1.89 94 -0.15 Pomona, 1987 Konemann, 1981

25323-89-1 Trichloroethane 133 2.1 2.0 1.89 56 -0.38 Pomona, 1987 Konemann, 1981

25322-20-7 Tetrachloroethane 168 2.6 2.2 2.39 18 -0.97 Hansch & Leo, 1985 Konemann, 1981

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.89 116 0.01 Sangster, 1994 Konemann, 1981

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 84 -0.13 Hansch & Leo, 1985 Konemann, 1981

78-88-6 2, 3-Dichloro-1-propene 111 2 2.4 11 -1.00 Konemann, 1981

544-00-7 2,4-Dichloroaniline 162 2.7 2.4 2.78 11.7 -1.14 Sangster, 1994 Konemann, 1981

56-23-5 Tetrachloromethane 154 2.9 2.4 2.83 67 -0.36 Hansch & Leo, 1985 Konemann, 1981

96-18-4 1,2,3-Trichloropropane 147 2.0 2.5 2.27 42 -0.55 Chem Inspect Test Inst., 1992 Konemann, 1981

108-88-3 Toluene 92 2.6 2.5 2.73 68 -0.13 Hansch & Leo, 1985 Konemann, 1981

109-69-3 1-Chlorobutane 93 2.5 2.6 2.64 97 0.02 Hansch & Leo, 1985 Konemann, 1981

110-57-6 trans-1,4-Dichloro-2-butene 125 1.8 2.6 40 -0.50 Konemann, 1981

108-90-7 Monochlorobenzene 113 2.9 2.6 2.84 19 -0.77 Sangster, 1994 Konemann, 1981

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 133 0.00 Hansch & Leo, 1985 Konemann, 1981

630-20-6 1,1,2,2-Tetrachloroethane 168 3.0 2.9 37 -0.66 Konemann, 1981

95-47-6 o-Xylene 106 3.1 3.1 3.12 35 -0.48 Hansch & Leo, 1985 Konemann, 1981

106-42-3 p-Xylene 106 3.1 3.1 3.15 35 -0.48 Hansch & Leo, 1985 Konemann, 1981

108-38-3 m-Xylene 106 3.1 3.1 3.2 38 -0.45 Hansch & Leo, 1985 Konemann, 1981

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 15 -1.13 Hansch et al., 1995 Konemann, 1981

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 5.9 -1.33 Hansch & Leo, 1985 Konemann, 1981

108-41-8 3-Chlorotoluene 127 3.4 3.2 3.28 18 -0.84 Hansch & Leo, 1985 Konemann, 1981

110-82-7 Cyclohexane 84 3.4 3.2 3.44 84 0.00 Hansch & Leo, 1985 Konemann, 1981

95-50-1 1,2-Dichlorobenzene 147 3.4 3.3 3.43 5.9 -1.40 Hansch et al., 1995 Konemann, 1981

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 4.0 -1.57 Hansch et al., 1995 Konemann, 1981

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 7.4 -1.30 Hansch et al., 1995 Konemann, 1981

628-76-2 1,5-Dichloropentane 141 2.8 3.3 11.20 -1.10 Konemann, 1981

626-16-4 alpha, alpha'-Dichloro-m-xylene 175 3.3 3.6 2.72 0.12 -3.16 Hansch & Leo, 1985 Konemann, 1981

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 4.6 -1.54 Hansch & Leo, 1985 Konemann, 1981

Page 87 of 148
95-75-0 3,4-Dichlorotoluene 161 3.9 3.8 3.95 5.1 -1.50 BioByte, 1995 Konemann, 1981

87-61-6 1,2,3-Trichlorobenzene 181 4.1 3.9 4.05 2.3 -1.89 Sangster, 1994 Konemann, 1981

108-70-3 1,3,5-Trichlorobenzene 181 4.3 3.9 4.19 3.3 -1.74 Hansch & Leo, 1985 Konemann, 1981

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 2.4 -1.88 Hansch et al., 1995 Konemann, 1981

94-99-5 2,4,a-Trichlorotoluene 195 4.1 4.1 3.82 0.2 -2.91 Hansch & Leo, 1985 Konemann, 1981

6639-30-1 2,4,5-Trichlorotoluene 195 4.6 4.5 4.56 1.7 -2.06 BioByte, 1995 Konemann, 1981

68953-84-4 1,4-Benzenediamine, N,N'-mixed 274 5.7 4.6 0.4 -2.89 8(e)-13284

68953-84-4 1,4-Benzenediamine, N,N'-mixed 274 5.7 4.6 0.4 -2.80 8(e)-13284

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 0.30 -2.85 Hansch & Leo, 1985 Konemann, 1981

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.80 -2.43 Hansch & Leo, 1985 Konemann, 1981

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 0.80 -2.43 Hansch & Leo, 1985 Konemann, 1981

87-68-3 Hexachlorobutadiene 261 4.9 4.7 4.78 0.39 -2.83 Hansch et al., 1995 Konemann, 1981

556-67-2 Octamethylcyclotetrasiloxane 297 7 5.1 5.1 0.01 -4.47 TSCATS 8(e)-11384

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.18 -3.15 Hansch & Leo, 1985 Konemann, 1981

15862-07-4 2,4,5-Trichlorobiphenyl 258 5.8 5.7 5.81 0.18 -3.16 Hansch & Leo, 1985 Konemann, 1981

16606-02-3 2,4',5-Trichlorobiphenyl 258 5.9 5.7 5.69 0.18 -3.16 Hansch & Leo, 1985 Konemann, 1981

35693-92-6 2,4,6-Trichlorobiphenyl 258 5.7 5.7 5.47 0.40 -2.81 Hansch & Leo, 1985 Konemann, 1981

37680-65-2 2,2',5-Trichlorobiphenyl 258 5.7 5.7 5.55 0.10 -3.41 Hansch & Leo, 1985 Konemann, 1981

55702-45-9 2,3,6-Trichlorobiphenyl 258 5.5 5.7 5.67 0.15 -3.24 Hansch & Leo, 1985 Konemann, 1981

55702-46-0 2,3,4-Trichlorobiphenyl 258 5.7 5.7 5.86 0.35 -2.87 BioByte, 1995 Konemann, 1981

55712-37-3 2,3',4-Trichlorobiphenyl 258 5.9 5.7 0.10 -3.41 Konemann, 1981

SAR data not used in regression equation:

38444-81-4 2,3',5-Trichlorobiphenyl 258 5.9 5.7 5.76 * * Hansch & Leo, 1985 Konemann, 1981

118-74-1 Hexachlorobenzene 285 5.7 5.9 5.73 * * DeBruijn et al., 1989 Konemann, 1981

15968-05-5 2,6,2',6'-Tetrachlorobiphenyl 292 5.9 6.3 5.94 * * DeBruijn et al., 1989 Konemann, 1981

33284-53-6 2,3,4,5-Tetrachlorobiphenyl 292 6.3 6.3 6.41 * * Hansch & Leo, 1985 Konemann, 1981

CBI CBI 260 6.8 6.4 * * P92-____

Data not used in SAR:

CBI CBI 216 2.5 3.4 98.0 -0.34 P93-____; ??????

CBI CBI 182 5 4.6 4.56 2.5 -1.86 P92-1356 P92-____; EC>SH2O

* indicates no effects at saturation

References: 

Konemann H. 1981. Quantitative structure-activity relationships in fish toxicity studies. 

Part 1: Relationship for 50 industrial pollutants. Toxicology 19(3): 209-221. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W.

Page 88 of 148
SAR NEUTRAL ORGANICS 07/20/2006

DAPHNID 48-h LC50 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 48-h LC50 = -0.8157 (log Kow) + 1.2695 

The LC50 is in millimoles per liter (mM/L); N = 115 + 37; and the Coefficient of 

Determination (R2

) = 0.7712. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Daphnid 48-h LC50

y = -0.8157x + 1.2695

R2

 = 0.7712

n = 115 + 37

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow 

(EPI)

Log Daphnid 48-h LC50 (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

Page 89 of 148
4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

CLogP 

Kow

SRC 

Kow

Meas. 

Kow

Daphnid 48-h 

LC50 (mg/L)

Log 

Daphnid 48-

h LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

CBI CBI 224 -2 -2.7 4400 1.29 P95-____

CBI CBI 355 -2.8 -1.4 15600 1.64 P97-____

107-21-1 Ethanediol 62 -1.4 -1.2 -1.36 50452 2.91 Hansch & Leo, 1985 Hermens et al., 1984

504-63-2 1,3-Propandiol 76 -1.7 -0.71 -1.04 7417 1.99 Hansch, et al., 1995 Kuhn, 1989

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 7670 1.93 Hansch et al., 1995 Hermens et al., 1984

110-80-5 2-Ethoxyethanol 90 -0.22 -0.42 -0.32 1903 1.33 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 116 0 -0.3 252 0.34 P90-____

67-64-1 Acetone 58 -0.21 -0.24 -0.24 6081 2.02 Hansch & Leo, 1985 Hermens et al., 1984

CBI CBI 58 -2.08 -0.24 -0.24 8600 2.17 Hansch & Leo, 1985 P98-____

126-33-0 Sulfolane (sulfone) 120 -0.9 -0.24 -0.77 95 -0.10 Hansch, et al., 1995 Shell, 1984

126-33-0 Sulfolane (sulfone) 120 -0.9 -0.24 -0.77 94 -0.11 Hansch, et al., 1995 Shell, 1984

75-05-8 Acetonitrile 41 -0.34 -0.15 -0.34 3600 1.94 Hansch & Leo, 1985 Tong et al., 1996

64-17-5 Ethanol 46 -0.24 -0.14 -0.31 5413 2.07 Hansch & Leo, 1985 Hermens et al., 1984

107-07-3 2-Chloroethanol 81 -0.17 0.11 0.03 227 0.45 Hansch, et al., 1995 Kuhn, 1989

CBI CBI 162 0.47 0.29 160 -0.01 L92-____

71-23-8 n-Propanol 60 0.29 0.35 0.25 3644 1.78 Hansch, et al., 1995 Kuhn, 1989

75-65-0 tert-Butanol 74 0.47 0.73 0.35 5504 1.87 Hansch, et al., 1995 Kuhn, 1989

78-83-1 Isobutanol 74 0.69 0.77 0.76 1439 1.29 Hansch, et al., 1995 Kuhn, 1989

78-92-2 sec-Butanol 74 0.6 0.77 0.61 4227 1.76 Hansch, et al., 1995 Kuhn, 1989

71-36-3 n-Butanol 74 0.82 0.84 0.88 1983 1.43 Hansch, et al., 1995 Kuhn, 1989

96-13-9 2,3-Dibromopropanol 218 0.63 0.96 338 0.19 Kuhn, 1989

60-29-7 Diethylether 74 0.87 1.1 0.89 1380 1.27 Hansch & Leo, 1985 Hermens et al., 1984

115-20-8 2,2,2-Trichloroethanol 88 1.5 1.2 1.42 198 0.35 Hansch, et al., 1995 Kuhn, 1989

75-09-2 Methylene chloride/dichlorom 85 1.2 1.3 1.25 1682 1.30 Hansch et al., 1995 Kuhn, 1989

71-41-0 Pentanol 88 1.4 1.3 1.5 52.8 -0.22 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

71-41-0 Pentanol 149 1.3 1.3 1.51 714 0.68 Sangster, 1994 Kuhn, 1989

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 472 0.73 Hansch & Leo, 1985 CAS-Wetal, 2001

CBI CBI 84 1.6 1.7 300 0.55 P92-____

CBI CBI 172 1.7 1.7 440 0.41 P94-____

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 324 0.51 Hansch et al., 1995 Kuhn, 1989

71-43-2 Benzene 78 2.1 2 2.13 56.6 -0.14 Hansch & Leo, 1985 Hermens et al., 1984

71-43-2 Benzene 78 2.1 2 2.13 10.3 -0.88 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

71-43-2 Benzene 78 2.1 2 2.13 17 -0.66 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

71-43-2 Benzene 78 2.1 2 2.13 380 0.69 Hansch & Leo, 1985 CAS-ETFS

71-43-2 Benzene 78 2.1 2 2.13 300 0.59 Hansch & Leo, 1985 CAS-ETFS

91-22-5 Quinoline 129 2 2.1 2.03 28.5 -0.66 Hansch & Leo, 1985 CAS-Parkhurst, 1981; Eastmond, 1984

119-65-3 Isoquinoline 129 1.8 2.1 2.08 4.1 -1.50 Hansch & Leo, 1985 CAS-Parkhurst, 1981

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 45 -0.40 Sangster, 1994 Hermens et al., 1984

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 13.8 -0.91 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

111-70-6 Heptanol 116 2.4 2.3 2.62 6.15 -1.28 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

3622-84-2 Benzenesulfonamide, N-buty 213 2.5 2.3 2.1 56 -0.58 PSIDS SIDS

1717-00-6 1,1-Dichloro-1-fluoroethane 117 2 2.4 29.6 -0.60 FYI-695

CBI CBI 117 2 2.4 100 -0.07 P88-____

104-90-5 2-Picoline, 5-ethyl 121 2.5 2.4 39.6 -0.49 CAS

108-88-3 Toluene 92 2.6 2.5 2.73 14.9 -0.79 Hansch & Leo, 1985 Hermens et al., 1984

108-88-3 Toluene 92 2.6 2.5 2.73 3.8 -1.38 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-88-3 Toluene 92 2.6 2.5 2.73 137 0.17 Hansch & Leo, 1985 CAS-ETFS

79-01-6 1,1,2-Trichloroethene 131 2.6 2.5 2.42 20.8 -0.80 Hansch & Leo, 1985 Hermens et al., 1984

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 35.4 -0.62 Chem Inspect Test Inst., 199 Hermens et al., 1984

Page 90 of 148
96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 35.4 -0.62 Chem Inspect Test Inst., 199 Hermens et al., 1984

96-18-4 1,2,3-Trichloropropane 147 2 2.5 2.27 4.13 -1.55 Chem Inspect Test Inst., 199 Hermens et al., 1984 (Rose et al.)

CBI CBI 303 MF 2.5 2.73 46.2 -0.82 NS P02-____

CBI CBI 530 2.7 2.5 167 -0.50 P98-____

109-69-3 1-Chlorobutane 93 2.5 2.6 2.64 3020 1.51 Hansch, et al., 1995 Kuhn, 1989

108-90-7 Monochlorobezene 113 2.9 2.6 2.84 25.8 -0.64 Sangster, 1994 Hermens et al., 1984

108-90-7 Monochlorobezene 113 2.9 2.6 2.84 5.33 -1.33 Sangster, 1994 Hermens et al., 1984 (Rose et al.)

111-87-5 Octanol 130 2.9 2.8 3 4.12 -1.50 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 172 3 2.8 2.74 6.3 -1.44 Hansch et al., 1995 P93-____

CBI CBI 172 3 2.8 2.74 11.3 -1.18 Hansch et al., 1995 P93-____

100-41-4 Ethylbenzene 106 3.2 3 3.15 75 -0.15 Hansch & Leo, 1985 CAS-ETFS

100-41-4 Ethylbenzene 106 3.2 3 3.15 3.2 -1.52 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-38-3 m-Xylene 106 3.1 3.1 3.2 14.3 -0.87 Hansch & Leo, 1985 Hermens et al., 1984

108-38-3 m-Xylene 106 3.1 3.1 3.2 2.49 -1.63 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

CBI CBI 303 3.1 47 -0.81 P04-____

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 3.6 -1.55 Hansch & Leo, 1985 Hermens et al., 1984

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 1.7 -1.87 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

CBI CBI 221 3.4 3.2 20 -1.04 P92-____

143-08-8 Nonanol 144 3.5 3.3 3.77 0.359 -2.60 Tewari et al., 1982 Hermens et al., 1984 (Rose et al.)

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 3.8 -1.59 Hansch et al., 1995 Hermens et al., 1984

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 3.29 -1.65 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 6.56 -1.35 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.34 -1.30 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.75 -1.28 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 5.7 -1.41 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 7.79 -1.28 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 8.67 -1.23 Hansch et al., 1995 Deneer et al., 1988

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 0.66 -2.35 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 11 -1.13 Hansch et al., 1995 CAS-ETFS

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 1.29 -2.06 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

122-39-4 Diphenylamine 169 3.6 3.3 3.5 1.2 -2.15 Hansch & Leo, 1985 U.S. EPA RED

CBI CBI 197 2.4 3.3 7.6 -1.41 Z02-____

4180-23-8 trans-Anethole 148 3.3 3.4 7.8 -1.28 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 47 -0.52 Li & Perdue, 1995 P89-____

CBI CBI 174 3.3 3.4 2.9 23 -0.88 HPLC P05-____

15972-60-8 Alachlor 270 2.4 3.4 3.52 7.9 -1.53 Hansch, et al., 1995 Oris et al.

101-96-2 N,N'-Di-sec-butyl-p-phenylene 220 3.9 3.5 0.95 -2.36 8(e)-16281

CBI CBI 100 4.3 3.7 0.97 -2.01 P02-____

92-52-4 Biphenyl 154 4 3.8 3.98 1.9 -1.91 Sangster, 1993 8(e)-3066

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 0.62 -2.41 Hansch & Leo, 1985 Hermens et al., 1984

95-73-8 2,4-Dichlorotoluene 161 4.1 3.8 4.24 1.02 -2.20 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 2.7 -1.83 Hansch et al., 1995 Hermens et al., 1984

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 0.7 -2.41 Hansch et al., 1995 Hermens et al., 1984 (Rose et al.)

CBI CBI 242 2.9 3.9 57 -0.63 P93-____

CBI CBI 107 4.9 4

2.76, 

5.18 0.56 -2.28 Datasheet P04-____/P04-___

CBI CBI 198 5 4.2 0.34 -1.94 P95-____

571-58-4 1,4-Dimethylnaphthalene 156 4.3 4.3 4.37 0.54 -2.46 Hansch & Leo, 1985 8(e)-12746

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.35 -2.71 Hansch & Leo, 1985 CAS- Smith et al., 1988

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.1 -3.25 Hansch & Leo, 1985 CAS-ETFS

85-01-8 Phenanthrene 178 4.5 4.3 4.46 0.117 -3.18 Hansch & Leo, 1985 CAS-ETFS

CBI CBI 225 3.5 4.3 3.8 -1.77 P92-____

CBI CBI 230 3.2 4.3 113 -0.31 P00-____

1836-75-5 Nitrofen 284 5.6 4.3 4.64 0.217 -3.12 Sangster, 1994 Oris et al.

CBI CBI 344 2.9 4.3 15 -1.36 P97-____

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 3.3 -1.62 CAS-Smith et al., 1988

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 0.76 -2.40 Hansch et al., 1995 8(e)-3066

2051-61-8 3-Chlorobiphenyl 189 4.7 4.4 4.58 0.42 -2.65 Hansch et al., 1995 8(e)-3066

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.75 -2.40 Hansch et al., 1995 8(e)-3066

6639-30-1 2,4,5-Trichlorotoluene 195 4.6 4.5 4.56 0.55 -2.55 BioByte, 1995 Hermens et al., 1984

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.54 -2.60 Hansch & Leo, 1985 Hermens et al., 1984

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.13 -3.22 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

68953-84-4 1,4-Benzenediamine, N,N'-m 274 5.7 4.6 0.59 -2.67 8(e)-13284

22094-81-1 Bicyclo(2.2.1)hept-2-ene, 5-b 150 4.7 4.7 0.04 -3.57 8(e)-14623

CBI CBI 186 5.1 4.7 0.2 -2.97 P00-____

23184-66-9 Butachlor 312 4 4.8 4.5 3 -2.02 Hansch et al., 1995 Oris et al.

206-44-0 Fluoranthene 202 5 4.9 5.16 0.045 -3.65 Hansch et al., 1995 Oris et al.

603-35-0 Triphenylphosphine 262 MF 5 5.69 0.6 -2.64 Hansch et al., 1995 8(e)-0014

SAR data not included in regression equation:

CBI CBI 387 1.7 2.5 * * P85-____

CBI CBI 663 1.9 2.5 * * L96-____

1912-24-9 Atrazine 216 2.4 2.8 2.61 * * Hansch, et al., 1995 Oris et al.

CBI CBI 250 2.7 3.2 * * P95-____

CBI CBI 296 5 4.5 * * P03-____

68953-84-4 1,4-Benzenediamine, N,N'-m 274 5.7 4.6 * * 8(e)-13284

Page 91 of 148
CBI CBI 246 MF 4.9 * * P03-____

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 200 5.1 5.1 0.39 -2.71 P06-____; 8(e)-____

68526-86-3 C11-14 isoalcohols, C13-rich 200 5.2 5.2 0.275 -2.86 8(e)-15318

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.12 -3.32 Hansch & Leo, 1985 Hermens et al., 1984

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.01 -4.40 Hansch & Leo, 1985 Hermens et al., 1984 (Rose et al.)

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 * * Hansch, et al., 1985 Oris et al.

3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-p-phenylenediamine 282 5.9 5.2 0.21 -3.13 8(e)-9897,8(e)-10181

CBI CBI 258 4.2 5.3 38 -0.83 P00-____

CBI CBI 290 5.5 5.6 * * P97-____

CBI CBI 226 6.7 6.1 * * P91-____

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 232 6.7 6.2 0.087 -3.43 P90-____, P90-____, P90-____

2437-79-8 2,2',4,4'-Tetrachlorobiphenyl 292 6.4 6.3 6.29 0.04 -3.86 Hansch & Leo, 1985 8(e)-3066

CBI CBI 338 6.1 6.3 * * P89-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 352 5.4 6.5 * * L91-____

CBI CBI 525 6.9 5.1 * * Rekker P00-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 271 8 7.6 * * P98-____

CBI CBI 463 8.3 7.8 * * P87-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 242 9.3 8.6 * * P98-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 519 11 10 * * P05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 345 12 11 * * P99-____

CBI CBI 736 16 11 * * P91-____

CBI CBI 694 15 12 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not used in SAR:

CBI CBI 488 -1.6 -4.3 >6000 P95-____; inequality

CBI CBI 320 -3.2 -3.8 820 0.41 P93-____; LC20

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 100 -0.01 8FYI-1047; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too low

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.67 -2.40 Hansch & Leo, 1985 LeBlanc, 1984; no duration

CBI CBI 182 5 4.6 4.56 2.5 -1.86 P92-1356 P92-____; EC>SH2O

CBI CBI 182 5 4.6 4.56 1.5 -2.08 P92-1356-1 P92-____; EC>SH2O

CBI CBI 182 5 4.6 4.56 1.0 -2.27 P92-1356 P92-____; EC>SH2O and 24h test

68908-88-3 Benzylated ethylbenzene 196 5.5 5.1 0.45 -2.64 8(e)-9548; EC>SH2O

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.014 -4.39 Hansch et al., 1995 Oris et al.; excess toxicity

50-32-8 Benzo[a]pyrene 252 6 6.1 6.13 0.005 -4.70 DeMaagd et al., 1998 ETFS; excess toxicity

CBI CBI 272 7.2 6.6 1.5 -2.26 P92-____; EC>SH2O

8001-35-2 Toxaphene 414 4.3 6.8 0.01 -4.62 ETFS; excess toxicity

CBI CBI 515 6.8 7 3.26 <0.120 P02-306 P02-____; NOEC

68425-15-0 Di-tert-dodecylpolysulfides 8(e)-14121; no specific value

CBI CBI 1320 1000 -0.12 P94-____; NOEC

CBI CBI 0.1 P92-____; no structure

* indicates no effects at saturation

References: 

Deneer JW, Sinnige TL, Seinin W, Hermens, JLM. 1988. Joint acute toxicities to 

Daphnia magna of industrial organic chemicals at low concentrations. Aquatic 

Toxicology AQTODG 12(1):33-38. 

Hermens J, Canton H, Janssen P, and De Jong R. 1984. Quantitative structure-activity 

relationships and toxicity studies of mistures of chemicals with anesthetic potency: Acute 

lethal and sublethal toxicity to Daphnia magna. Aquatic Toxicology 5: 143-154. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of 

selected water pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. 

Water Res. 23(4):495-499. 

Niederlehner BR, Cairns J, Smith EP. 1998. Modeling acute and chronic toxicity of 

nonpolar narcotic chemicals and mixtures to Ceriodaphnia dubia. Ecotoxicology and 

Environmental Safety. 39:136-146. 

Notox BV, Acute toxicity study in Daphnia magna with BSSA (static), no. 313121, 2001 

[As stated in the HPV Challenge Test Plan document for N-Butyl benzenesulfonamide]. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Page 92 of 148
Parkhurst BR, Bradshaw AS, Forte JL, Wright GP. 1981. The chronic toxicity to Daphnia 

magna of acridine, a representative azaarene present in synthetic fossil fuel products 

and wastewaters. Environ. Pollut Ser A Ecol Biol. 24(1):21-30. 

Rose RM, Warne M.St.J, Lim RP. Quantitative structure-activity relationships and 

volume fraction analysis for nonpolar narcotic chemicals to the australian cladoceran 

Ceriodaphnia cf. dubia. Arch. Environ. Contam. Toxicol. 34(3):248-252. 

Shell. 1984. Unpublished information on the production, uses, and toxicity of sulfolane 

and Shell Technical Bulletin IC:71-20 (October, 1971, 20 pp) and Material Safety Data 

Sheet No. 5,620-4 (January, 1083; 4 pp) submitted by JP Sepesi, Shell Oil Co.to M 

Greif, TSCA Interagency Testing Committee, January 12, 1984 in CRCS Inc. 1984. 

Sulfolame. IR-434. Rockville MD: CRCS, Inc., 11426 Rockville Pike. 

Smith SB, Savino JF, Blouin MA. 1988. Acute toxicity to Daphnia pulex of six classes of 

chemical compounds potentially hazardous to Great Lakes Aquatic Biota. J. Great Lakes 

Res. 14(4):394-404.; Aquat. Sci. Fish Abstr. 17(2):139 (1987). 

Tong Z, Huaolan Z, Hongjun J. 1996. Chronic toxicity of acrylonitrile and acetonitrile to 

Daphnia magna in 14-d and 21-d toxicity test. Bull. Environ. Contam. Toxicol. 57: 655-

659. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

United States Environmental Protection Agency (USEPA). 1998. Re-registration 

Eligibility Decision (RED) Document -Diphenylamine. Washington, DC: USEPA, OPPT. 

USEPA 738-R-94-026. Available at http://www.epa.gov/REDS/2210red.pdf as of Dec. 

2007. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 93 of 148
SAR NEUTRAL ORGANICS 07/20/2006

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6271 log Kow + 0.5687 

The EC50 is in millimoles per liter (mM/L); N = 51 + 11; and the Coefficient of 

Determination (R2

) = 0.5956. To convert the EC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Algal 96-h EC50

y = -0.6271x + 0.5687

R2

 = 0.5956

n = 51 + 11

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

Page 94 of 148
7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-h 

EC50 

(mmol/L) Reference (Meas. Kow) Reference (EC50)

CBI CBI 355 -2.8 -1.4 580 0.21 P97-____

CBI CBI 116 0 -0.3 130 0.05 P90-____

CBI CBI 248 1.9 1.3 315 0.10 P88-____

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 491 0.75 Hansch & Leo, 1985 CAS-Wetal, 2001

CBI CBI 172 1.7 1.7 65 -0.42 P94-____

CBI CBI 102 1.6 1.9 1.55 392 0.58 Datasheet P98-____

CBI CBI 271 2.1 1.9 93 -0.46 L96-____

71-43-2 Benzene 78 2.1 2 2.13 29 -0.43 Hansch & Leo, 1985 Galassi, 1988

71-43-2 Benzene 78 2.1 2 2.13 41 -0.28 Hansch & Leo, 1985 Herman, 1990

91-22-5 Quinoline 129 2 2.1 2.03 90 -0.16 Hansch & Leo, 1985 CAS-Kuhn & Pattard, 1990

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 172 0.18 Sangster, 1994 U.S.EPA, OPP

3622-84-2 Benzenesulfonamide, N-b 213 2.5 2.3 2.1 49 -0.64 PSIDS SIDS

108-88-3 Toluene 92 2.6 2.5 2.73 12.5 -0.87 Hansch & Leo, 1985 Galassi, 1988

108-88-3 Toluene 92 2.6 2.5 2.73 9.4 -0.99 Hansch & Leo, 1985 Herman, 1990

CBI CBI 303 MF 2.5 2.73 15 -1.31 NS P02-____

CBI CBI 530 2.7 2.5 128 -0.62 P98-____

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 12.5 -0.96 Sangster, 1994 Calamari, 1983

104-76-7 2-Ethylhexanol 130 2.8 2.7 12 -1.03 CAS-SIDS

100-41-4 Ethylbenzene 106 3.2 3 3.15 4.6 -1.36 Hansch & Leo, 1985 Galassi, 1988

100-41-4 Ethylbenzene 106 3.2 3 3.15 4.8 -1.34 Hansch & Leo, 1985 Herman, 1990

95-47-6 o-Xylene 106 3.1 3.1 3.12 4.7 -1.35 Hansch & Leo, 1985 Galassi, 1988

95-47-6 o-Xylene 106 3.1 3.1 3.12 4.2 -1.40 Hansch & Leo, 1985 Herman, 1990

106-42-3 p-Xylene 106 3.1 3.1 3.15 3.2 -1.52 Hansch & Leo, 1985 Galassi, 1988

106-42-3 p-Xylene 106 3.1 3.1 3.15 4.4 -1.38 Hansch & Leo, 1985 Herman, 1990

108-38-3 m-Xylene 106 3.1 3.1 3.2 4.9 -1.34 Hansch & Leo, 1985 Galassi, 1988

108-38-3 m-Xylene 106 3.1 3.1 3.2 3.9 -1.43 Hansch & Leo, 1985 Herman, 1990

CBI CBI 221 3.4 3.2 1.27 -2.24 P92-____

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 2.2 -1.82 Hansch et al., 1995 Calamari, 1983

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 1.6 -1.96 Hansch et al., 1995 Calamari, 1983

85-02-9 5,6-Benzoquinoline 179 3.2 3.3 3.43 1.55 -2.06 Hansch & Leo, 1985 CAS- van Vlaardingen, 1996

229-87-8 Phenanthridine 179 3.2 3.3 3.48 5.24 -1.53 Hansch et al., 1995 CAS- van Vlaardingen, 1996

230-27-3 Benzo[h]quinoline 179 3.2 3.3 3.43 6.65 -1.43 Sangster, 1993 CAS- van Vlaardingen, 1996

4180-23-8 trans-Anethole 148 3.3 3.4 4.24 -1.54 DUL Terpene Study

CBI CBI 154 2.4 3.4 2.87 14 -1.04 Li & Perdue, 1995 P89-____

98-82-8 Isopropyl benzene 120 3.6 3.45 3.66 2.6 -1.66 Hansch et al., 1995 Galassi, 1988

103-65-1 n-Propylbenzene 120 3.7 3.52 3.69 1.8 -1.82 Sangster, 1994 Galassi, 1988

CBI CBI 100 4.3 3.7 0.8 -2.10 P02-____

89-69-0 1,2,4-Trichloro-5-nitroben 226 3.7 3.7 3.48 4 -1.75 8(e) 8(e)-14895

87-61-6 1,2,3-Trichlorobenzene 181 4 3.9 4.05 0.9 -2.30 Sangster, 1994 Calamari, 1983

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 1.4 -2.11 Hansch et al., 1995 Calamari, 1983

CBI CBI 107 4.9 4

2.76, 

5.18 0.74 -2.16 Datasheet P04-____/P04-____

CBI CBI 230 3.2 4.3 11 -1.32 P00-____

CBI CBI 344 2.9 4.3 34 -1.01 P97-____

35148-18-6 Z-9-Dodecanol 184 4.5 4.5 0.2 -2.96 8(e)-16211

68953-84-4 1,4-Benzenediamine, N,N 274 5.7 4.6 0.017 -4.21 8(e)-13284

68953-84-4 1,4-Benzenediamine, N,N 274 5.7 4.6 0.009 -4.48 8(e)-13284

125904-11-2 Dibromostyrene 262 4.6 4.7 0.84 -2.49 8(e)-16032

CBI CBI 246 MF 4.9 3.1 -1.90 P03-____

CBI CBI 200 5.1 5.1 1.3 -2.19 P06-____; 8(e)-____

Page 95 of 148
3081-01-4

N-(1,4-dimethylpentyl)-N'-

phenyl-pphenylenediamine 282 5.9 5.2 0.7 -2.61 8(e)-9170

CBI CBI 258 4.2 5.3 8.4 -1.49 P00-____

SAR data not included in regression equation:

CBI CBI 250 2.7 3.2 * * P95-____

CBI CBI 465 9.3 4.9 * * L03-____

118-74-1 Hexachlorobenzene 285 5.7 5.9 5.73 * * DeBruijn et al., 1989 Calamari, 1983

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 232 6.7 6.2 * *

P90-____, P90-____, P90-

____, S03-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 431 11 10 * * L05-____

CBI CBI 311 12 11 * * P88-____

CBI CBI 868 12 13 * * P94-____

Data not included in SAR:

74-85-1 Ethylene 28 1.2 1.3 1.13 40 0.15 Hansch & Leo, 1985 VN sheet/SIDS; 72-h test

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 0.11 -2.97 8FYI-1050; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too 

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.8 -2.33 Hansch & Leo, 1985 LeBlanc, 1984; no duration

CBI CBI 182 5 4.6 4.56 0.5 -2.60 P92-1356-1 P92-____; EC>SH2O and 14-

CBI CBI 196 5.6 5.2 0.46 -2.63 P92-____; EC>SH2O and 14-

CBI CBI 290 5.5 5.6 0.022 -4.12 P97-____; VN Flag

CBI CBI 272 7.2 6.6 1.2 -2.36 P92-____; EC>SH2O and 14-

CBI CBI 694 15 12 0.056 -4.09 P88-____; EC>SH2O

CBI CBI 210 6.2 1.2 -2.24

P92-____; EC>SH2O and 14-

day test

* indicates no effects at saturation

References: 

Calamari D, Galassi S, Setti F, and Vighi M. 1983. Toxicity of selected chlorobenzenes 

to aquatic organisms. Chemosphere 12: 253-262. 

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. 

Chemosphere 10: 1123-1126. 

Hermans DC, Inniss WE, Mayfield CI. 1990. Impact of volatile aromatic hydrocarbons, 

alone and in combination, on growth of the freshwater alga Selenastrum capricornutum. 

Aquat. Toxicol. 18(2):87-100. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of 

selected water pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. 

Water Res. 23(4):495-499. 

Notox BV, Freshwater algal growth inhibition test with BBSA, no. 312119, 2001 [As 

stated in the HPV Challenge Test Plan document for N-Butyl benzenesulfonamide]. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 96 of 148
U.S. Environmental Protection Agency (USEPA). Washington DC: Office of Pesticides 

Program, Environmental Fate and Effects Division, U.S. EPA, Washington, D.C.. 

U.S. Environmental Protection Agency (USEPA). 1990. Terpene Assessment: ORD 

Environmental Research Laboratory, Duluth, MN (ERL-D) research team. 

Van Vlaardingen, Peter LA, Steinhoff , Wilco J, de Voogt, Pim, Admiraal, Wim A. 1996. 

Property-Toxicity Relationships of Azaarenes to the green algae Scenedesmus 

acuminatus. Environmental Toxicology and Chemistry. 15(11):2035-2042. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 97 of 148
SAR NEUTRAL ORGANICS 07/20/2006

FISH 30-d ChV 

ESTIMATED TOXICITY: 

The fish 30-d chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = - 0.8508 log Kow + 0.6063 

The ChV is in millimoles per liter (mM/L); N = 46 + 7; and the Coefficient of 

Determination (R2

) = 0.7393. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish Chronic Value

y = -0.8508x + 0.6063

R2

 = 0.7393

n = 46 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

Page 98 of 148
8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow 

(M)

30-d Fish 

ChV(mg/L)

Log 30-d 

Fish ChV 

(mmol/L) Reference (Meas. Kow) Reference (ChV)

1122-54-9 4-Acetylpyridine 121 0.48 0.49 0.48 10.3 -1.07 Hansch & Leo, 1985 DUL

78-83-1 2-Methy-1-propanol 74 0.69 0.77 0.76 416 0.75 Hansch & Leo, 1985 DUL

110-86-1 Pyridine 79 0.65 0.8 0.65 28 -0.45 Hansch & Leo, 1985 DUL

109-99-9 Tetrahydrofuran 72 0.46 0.94 0.46 513 0.85 Hansch & Leo, 1985 DUL

108-10-1 4-Methyl-2-pentanone 100 1.3 1.2 1.31 77.4 -0.11 Tanii & Hashimoto, 1986 DUL

110-00-9 Furan 68 1.3 1.4 1.34 10 -0.83 Hansch & Leo, 1985 DUL

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 245 0.44 Hansch & Leo, 1985 CAS-Wong et al, 2001

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 40.6 -0.39 Hansch & Leo, 1985 DUL

107-06-2 1,2-Dichloroethane 99 1.5 1.8 1.48 41 -0.38 Hansch & Leo, 1985 Benoit et al.. 1982

79-00-5 1,1,2-Trichloroethane 133 2.1 2.01 1.89 27.8 -0.68 Pomona, 1987 DUL

79-00-5 1,1,2-Trichloroethane 133 2.1 2.01 1.89 9.4 -1.15 Pomona, 1987 Ahmad et al., 1984

150-78-7 p-Dimethoxybenzene 138 2.2 2.2 2.04 21.2 -0.81 Dunn et al., 1983 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 2.5 -1.83 Hansch & Leo, 1985 DUL

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 2.4 -1.84 Hansch & Leo, 1985 Ahmad et al., 1984

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 8.28 -1.14 Sangster, 1994 DUL

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 8.1 -1.14 Sangster, 1994 Benoit et al.. 1982

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 5.83 -1.29 Hansch & Leo, 1985 DUL

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 11 -1.01 Hansch & Leo, 1985 Benoit et al., 1982

108-88-3 Toluene 92 2.6 2.5 2.73 8.69 -1.02 Hansch & Leo, 1985 DUL

88-73-3 1-Chloro-2-nitrobenzene 158 2.4 2.5 2.2 0.375 -2.62 Hansch & Leo, 1985 DUL

108-90-7 2-Chlorobenzene 113 2.9 2.6 2.84 0.0067 -4.23 Sangster, 1994 CAS-SRC

111-87-5 n-Octanol 130 2.9 2.8 3 7.15 -1.26 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.63 -2.09 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.99 -2.01 Hansch et al., 1995 Broderius et al., 2005

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.1 -2.26 Hansch et al., 1995 Ahmad et al., 1984

76-01-7 Pentachloroethane 202 3.6 3.1 3.22 1.09 -2.27 Hansch et al., 1995 DUL

119-61-9 Benzophenone 182 3.2 3.2 3.18 1.35 -2.13 Hansch & Leo, 1985 DUL

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 1.51 -1.99 Hansch et al., 1995 DUL

541-73-1 1,3-Dichlorobenzene 147 3.6 3.3 3.53 1.5 -1.99 Hansch et al., 1995 Carlson and Kosian, 1987

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 0.763 -2.28 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 0.751 -2.29 Hansch et al., 1995 DUL

822-86-6 trans-1,2-Dichlorocyclohexane 153 3.3 3.5 3.21 0.774 -2.30 Hansch & Leo, 1985 DUL

98-56-6 Parachloro benzo trifluoride 181 3.7 3.6 0.87 -2.32 8(e)-2491

95-75-0 3,4-Dichlorotoluene 161 4 3.8 3.95 0.108 -3.17 BioByte, 1995 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.689 -2.42 Hansch et al., 1995 DUL

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.68 -2.43 Hansch et al., 1995 Carlson, 1987

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 0.109 -3.34 Hansch et al., 1995 DUL

67-72-1 Hexachloroethane 237 4.6 4.0 4.14 0.12 -3.30 Hansch et al., 1995 Ahmad et al., 1984

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.412 -2.57 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.199 -2.89 Hansch & Leo, 1985 DUL

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.2 -2.89 Hansch & Leo, 1985 Lemke et al., 1983

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0063 -4.45 Hansch & Leo, 1985 CAS - ETFS

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.164 -3.12 Hansch, C. et al. 1995 DUL

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.32 -2.83 Hansch, C. et al. 1995 Carson and Kosian, 1987

CBI CBI 226 6.7 6.1 0.022 -4.01 P91-____

CBI CBI 232 6.7 6.2 0.013 -4.25

P90-____, P90-____, P90-

____, S03-____

SAR data not included in regression equation:

608-93-5 Pentachlorobenzene 285 5.2 5.17 * * Hansch et al., 1995 DUL

608-93-5 Pentachlorobenzene 285 5.2 5.17 * * Hansch et al., 1995 Carlson and Kosian, 1987

118-74-1 Hexachlorobenzene 285 5.9 5.73 * * DeBruijn, 1989 DUL

118-74-1 Hexachlorobenzene 285 5.9 5.73 * * DeBruijn, 1989 Carlson and Kosian, 1987

CBI CBI 228 6.5 6.1 * * P98-____

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 238 7.5 6.9 * * P90-____

Data not used in SAR:

67-56-1 Methanol 32 -0.76 -0.63 -0.77 <490 <1.18 Hansch & Leo, 1985 DUL

108-10-1 4-Methyl-2-pentanone 100 1.3 1.2 1.31 <56.2 <-0.25 Tanii & Hashimoto, 1986 DUL

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 310 0.48 8FYI-1052; not verified

71-43-2 Benzene 78 2.1 2.0 2.13 <1.6 <-1.69 Hansch & Leo, 1985 DUL

109-64-8 1,3-Dibromopropane 202 2.5 2.37 <0.0831 <-3.4 Hansch et al., 1995

709-98-8 Propanil 218 3.3 2.9 3.07 0.000484 -5.65 Hansch & Leo, 1985 DUL; excess toxicity

18172-67-3 (is)-(-)-B-Pinene 136 4.1 4.3 0.4 -2.53 CAS-Passino-Reader, 1995; 

18172-67-3 (is)-(-)-B-Pinene 136 4.1 4.3 0.16 -2.93 CAS-Passino-Reader, 1995; 

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.095 -3.16 CAS-Passino-Reader, 1995; 

50-32-8 Benzo[a]pyrene 252 6 6.1 6.13 0.00008 -6.50 DeMaagd et al., 1998 ETFS; excess toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.0000367 -7.05 ETFS; excess toxicity

CBI CBI 475 10 9.6 >5.11 * * P92-465 P92-____; 56-day test

CBI CBI 971 11 14 * * P89-____; 56-day test

1336-36-3 PCBs 0.0051 ETFS; unspecified structure

* indicates no effects at saturation

Page 99 of 148
References: 

Ahmad N, Benoit D, Brooke L, Call D, Carlson A, Defoe D, Huot J, Moriarity J, Rischtor 

P, Shubat P, Veith G. 1984. Aquatic toxicity tests to characterize the hazard of volatile 

organic chemicals in water: A toxicity data summary- Parts I and II. EPA 600/3-84-009, 

U.S.EPA, MN: 103p. 

Benoit DA, Puglisi FA, Olson DL. 1982. A Fathead minnow (Pimephales promelas) early 

life stage toxicity test method evaluation and exposure to four organic chemicals. 

Environmental Pollution (Series A)28, 189-197. 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. 

Chem. 24, 2005. p.3121

Carlson AR and Kosian PA. 1987. Toxicity of chlorinated benzenes to Fathead minnows 

(Pimephales promelas). Arch. Environ. Contam. Toxicol. 16(2):129-135. 

Lemke AE. 1983. Inter-laboratory comparison of continuous flow, early life stage testing 

with Fathead minnows. EPA-600/3-84-005, U.S. EPA, Dulut, MN: 26p. 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity 

data files: University of Wisconsin-Superior (UWS) and ORD Environmental Research 

Laboratory, Duluth, MN (ERL-D) research team. Computer printout from Environmental 

Effects Branch, HERD, U.S. EPA, Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132. 

Page 100 of 148
SAR NEUTRAL ORGANICS 07/20/2006

DAPHNID ChV 

ESTIMATED TOXICITY: 

The daphnid ChV values used to develop this SAR were measured and the octanol 

water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 16-d ChV (mmol/L) = - 0.7469 log Kow + 0.1961 

The ChV is in millimoles per liter (mM/L); N = 29 + 1; and the Coefficient of 

Determination (R2

) = 0.8593. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Daphnid Chronic Value

y = -0.7469x + 0.1961

R2

 = 0.8593

n = 29 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnid ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

Page 101 of 148
4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnid 

ChV (mg/L)

Log Daphnid 

ChV (mmol/L) Reference (Meas. Kow) Reference (ChV)

75-05-8 Acetonitrile 41 -0.34 -0.15 -0.34 230 0.75 Hansch & Leo, 1985 Tong et al., 1996

1634-04-4 Methyl tert-butyl ether 88 1 1.4 0.94 71 -0.09 Hansch & Leo, 1985 CAS-Wetal, 2001

71-43-2 Benzene 78 2.1 2 2.13 5.2 -1.18 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-88-3 Toluene 92 2.6 2.5 2.73 1.4 -1.82 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-90-7 Monochlorobenzene 113 2.9 2.6 2.84 0.32 -2.55 Sangster, 1994 Hermens et al., 1984

1912-24-9 Atrazine 216 2.4 2.8 2.61 3.5 -1.79 Hansch et al., 1995 Oris et al.

100-41-4 Ethylbenzene 106 3.2 3 3.15 1.3 -1.91 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

108-38-3 m-Xylene 106 3.1 3.1 3.2 1.7 -1.79 Hansch & Leo, 1985 CAS-Niederlehner et al., 1998

106-43-4 4-Chlorotoluene 127 3.4 3.2 3.33 0.32 -2.60 Hansch & Leo, 1985 Hermens et al., 1984

15972-60-8 Alachlor 270 2.4 3.4 3.52 3.9 -1.84 Hansch & Leo, 1985 Oris et al.

120-82-1 1,2,4-Trichlorobenzene 182 4.2 3.9 4.02 0.1 -3.26 Hansch et al., 1995 Hermens et al., 1984

1836-75-5 Nitrofen 284 5.6 4.3 4.64 0.151 -3.27 Sangster, 1994 Oris et al.

571-58-4 1,4-Dimethylnaphthalene 156 4.3 4.3 4.37 0.1 -3.19 Hansch & Leo, 1985 8(e)-12746

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0964 -3.27 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.1 -3.25 Hansch & Leo, 1985 CAS-Savino & Tanabe, 1989

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.4 -2.54 CAS-Savino & Tanabe, 1989

4795-86-2 (is)-(-)-trans-Pinane 138 4.7 4.4 0.095 -3.16 CAS-Passino-Reader 1995

634-66-2 1,2,3,4-Tetrachlorobenzene 216 4.6 4.6 4.6 0.01 -4.33 Hansch & Leo, 1985 Hermens et al., 1984

23184-66-9 Butachlor 312 4 4.8 4.5 0.81 -2.59 Hansch et al., 1995 Oris et al.

206-44-0 Fluoranthene 202 5 4.9 5.2 0.043 -3.67 Hansch & Leo, 1985 Oris et al.

556-67-2 Octamethylcyclotetrasiloxan 297 7 5.1 5.1 0.0079 -4.58 TSCATS 8(e)-11820

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.35 -2.85 Hansch & Leo, 1985 Oris et al.

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.01 -4.40 Hansch & Leo, 1985 Hermens et al., 1984

CBI CBI 228 6.5 6.1 0.02 -4.06 P98-____

CBI CBI 232 6.7 6.2 0.007 -4.52 P90-____, -____, -____, S03-___

CBI CBI 260 6.8 6.4 0.003 -4.94 P92-____

CBI CBI 260 6.8 6.4 0.005 -4.72 P92-____

6742-54-7 Alkyl benzene 237 7.9 7.5 8.14 0.005 -4.68 Sherblom et al., 1992 CAS-SIDS

32534-81-9 Pentabromodiphenyl oxide 565 8.3 7.7 0.00755 -4.87 8(e)-14280

SAR data not included in regression equation:

CBI CBI 238 7.5 6.9 * * P90-____

Data not used in SAR:

CBI CBI 73 -1 -0.93 5000 1.84 P94-____; EC100

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 83 -0.09 8FYI-1047; not verified

72-43-5 Methoxychlor 346 5.2 5.7 5.1 0.007 -4.69 Hansch & Leo, 1985 Oris et al.; excess toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.0000916 -6.66 ETFS; excess toxicity

CBI CBI 271 8 7.6 0.031 -3.94 P98-____; FLAG per VN

68648-87-3 Benzene, C10-16 alkyl deriv 218 9.1 8.4 9.36 0.017 -4.11 8(e)-9421 8(e)-9421; EC>SH2O

* indicates no effects at saturation

References: 

Hermans J, Canton H, Janssen P, and De Jong R. 1984. Quantitative structure-activity 

relationships and toxicity studies of mixtures of chemicals with anesthetic potency: Acute 

lethal and sublethal toxicity to Daphnia magna. Aquatic Toxicology 5: 143-154. 

Niederlehner BR, Cairns J, Smith EP. 1998. Modeling acute and chronic toxicity of 

nonpolar narcotic chemicals and mixtures to Ceriodaphnia dubia. Ecotoxicology and 

Environmental Safety. 39:136-146. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Page 102 of 148
Savino JF, Tanabe LL. 1989. Sublethal effects of Phenanthrene, Nicotine, and Pinane 

on Daphnia pulex. Bull. Environ. Contam. Toxicol. 42(5):778-784. 

SIAR. 2004. SIDS Initial Assessment Report. SIAR for the 3rd SIAM. Undecylbenzene. 

Sponsor country: United States. Available at EPA docket. 

Tong Z, Huailian Z, Hongjun J. 1996. Chronic toxicity of acrylonitrile and acetonitrile to 

Daphnia magna in 14-d and 21-d toxicity tests. Bull. Environ. Contam. Toxicol. 57(4)655-

659. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Wong et al.. 2001. Development of a freshwater aquatic toxicity database for ambient 

water quality criteria for methyl tertiary-butyl ether. Environmental Toxicology and 

Chemistry. 20(5):1125-1132.

Page 103 of 148
SAR NEUTRAL ORGANICS 07/20/2006

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5547 log Kow + 0.0061 

The ChV is in millimoles per liter (mM/L); N = 43 + 7; and the Coefficient of 

Determination (R2

) = 0.7187. To convert the ChV from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for:

 Neutral Organics Class, Algal Chronic Value 

y = -0.5547x + 0.0061

R2

 = 0.7187

n = 43 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/

L

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 104 of 148
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Data: 

Page 105 of 148
CAS No. Chemical Name M.W.

log 

Kow 

log 

Kow 

log 

Kow (M)

Algal 

ChV 

Log Algal 

ChV(mmol/L) Reference (Meas. Kow) Reference (ChV)

CBI CBI 355 -2.8 -1.4 360 0.01 P97-____

CBI CBI 78 -1.4 -1.2 -1.35 2109 1.43 Hansch & Leo, 1985 P92-____

CBI CBI 116 0 -0.3 90 -0.11 P90-____

111-69-3 1,4-Dicyanobutane 108 -0.42 0.35 -0.32 100 -0.03 Tanii & Hashimoto, 1985 CAS-SIDS

CBI CBI 190 1.2 1.2 96 -0.30 P93-____

74-85-1 Ethylene 28 1.2 1.3 1.13 13.9 -0.30 Hansch & Leo, 1985 VN sheet/SIDS

CBI CBI 248 1.9 1.3 15.9 -1.19 P88-____

CBI CBI 248 1.9 1.3 27.3 -0.96 P88-____

CBI CBI 172 1.7 1.7 27 -0.80 P94-____

CBI CBI 271 2.1 1.9 69 -0.59 L96-____

CBI CBI 102 1.6 1.9 1.55 240 0.37 Datasheet P98-____

71-43-2 Benzene 78 2.1 2 2.13 13 -0.78 Hansch & Leo, 1985 Herman, 1990

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 5.7 -1.30 Sangster, 1994 Robert

78-87-5 1,2-Dichloropropane 113 2 2.3 1.98 6 -1.27 Sangster, 1994 Robert

3622-84-2 Benzenesulfonamide, N 213 2.5 2.3 2.1 22 -0.99 PSIDS SIDS

104-90-5 2-Picoline, 5-ethyl 121 2.5 2.4 0.689 -2.24 CAS-SIDS

108-88-3 Toluene 92 2.6 2.5 2.73 1.8 -1.71 Hansch & Leo, 1985 Herman, 1990

CBI CBI 303 MF 2.5 2.73 8.2 -1.57 NS P02-____

CBI CBI 530 2.7 2.5 103 -0.71 P98-____

104-76-7 2-Ethylhexanol 130 2.8 2.7 2 -1.81 CAS-SIDS

100-41-4 Ethylbenzene 106 3.2 3 3.15 1.4 -1.88 Hansch & Leo, 1985 Herman, 1990

95-47-6 o-Xylene 106 3.1 3.1 3.12 1.4 -1.88 Hansch & Leo, 1985 Herman, 1990

106-42-3 p-Xylene 106 3.1 3.1 3.15 1.2 -1.95 Hansch & Leo, 1985 Herman, 1990

108-38-3 m-Xylene 106 3.1 3.1 3.2 1 -2.03 Hansch & Leo, 1985 Herman, 1990

CBI CBI 221 3.4 3.2 0.82 -2.43 P92-____

85-02-9 5,6-Benzoquinoline 179 3.2 3.3 3.43 0.98 -2.26 Hansch & Leo, 1985 CAS- van Vlaardingen, 1996

106-46-7 1,4-Dichlorobenzene 147 3.6 3.3 3.44 0.57 -2.41 Hansch et al., 1995 Herman, 1990

229-87-8 Phenanthridine 179 3.2 3.3 3.48 3.15 -1.75 Hansch et al., 1995 CAS- van Vlaardingen, 1996

230-27-3 Benzo[h]quinoline 179 3.2 3.3 3.43 4.47 -1.60 Sangster, 1993 CAS- van Vlaardingen, 1996

CBI CBI 154 2.4 3.4 2.87 4.8 -1.51 Li & Perdue, 1995 P89-____

4180-23-8 trans-Anethole 148 3.3 3.4 3.09 -1.68 Dul terpene

CBI CBI 100 4.3 3.7 0.35 -2.46 P02-____

87-61-6 1,2,3-Trichlorobenzene 181 4.3 3.9 4.05 0.22 -2.92 Sangster, 1994 Calamari, 1983

120-82-1 1,2,4-Trichlorobenzene 181 4.3 3.9 4.02 0.37 -2.69 Hansch et al., 1995 Calamari, 1983

CBI CBI 107 4.9 4

2.76, 

5.18 0.46 -2.37 Datasheet P04-____/P04-____

CBI CBI 344 2.9 4.3 22 -1.19 P97-____

CBI CBI 230 3.2 4.3 2.5 -1.96 P00-____

35148-18-6 Z-9-Dodecanol 184 4.5 4.5 0.1 -3.26 8(e)-16211

CBI CBI 246 MF 4.9 1.7 -2.16 P03-____

CBI CBI 200 5.1 5.1 0.85 -2.37 P06-____; 8(e)-_____

3081-01-4

N-(1,4-dimethylpentyl)-

N'-phenyl-pphenylenediamine 282 5.9 5.2 0.3 -2.97 8(e)-9170

CBI CBI 258 4.2 5.3 5.1 -1.70 P00-____

118-74-1 Hexachlorobenzene 285 6.4 5.9 5.73 0.027 -4.02 DeBruijn et al., 1989 Calamari, 1983

SAR data not included in regression equation:

CBI CBI 465 9.3 4.9 * * L03-____

CBI CBI 232 6.7 6.2 * * P90-____, -____, -____, S03-_

CBI CBI 260 6.8 6.4 * * P92-____

CBI CBI 525 6.9 5.1 * * Rekker P00-____

CBI CBI 525 7.2 7.1 * * P98-____

CBI CBI 425 7.5 8.2 * * P91-____

CBI CBI 431 11 10 * * L05-____

Data not included in SAR:

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 0.017 -3.78 8FYI-1050; not verified

CBI CBI 250 mf 2.4 * * P92-____; SRC log Kow too low

CBI CBI 290 5.5 5.6 0.012 -4.38 P97-____; VN Flag

CBI CBI 515 6.8 7 3.26 <0.100 P02-306 P02-____; inequality

* indicates no effects at saturation

References: 

Calamari D, Galassi S, Setti F, and Vighi M. 1983. Toxicity of selected chlorobenzenes 

to aquatic organisms. Chemosphere 12: 253-262. 

Galassi S and Vighi M. 1981. Testing toxicity of volatile substances with algae. 

Chemosphere 10: 1123-1126. 

United States Environmental Protection Agency (USEPA). 1991. OTS PMN ECOTOX. 

Washington, DC: USEPA, Office of Toxic Substances. 

Page 106 of 148
United States Environmental Protection Agency (USEPA). 1992. Aquatic toxicity 

database. Duluth, MN: USEPA, ERL - Duluth. 

Page 107 of 148
SAR NEUTRAL ORGANICS 07/20/2006

FISH (SW) 96-h LC50 

ESTIMATED TOXICITY: 

The saltwater fish 96-h LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 0.9129 log Kow + 1.8558 

The LC50 is in millimoles per liter (mM/L); N = 25 + 1; and the Coefficient of 

Determination (R2

) = 0.6859. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish Saltwater 96-h LC50

y = -0.9129x + 1.8558

R2

 = 0.6859

n = 25 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish Saltwater 96-h LC

5

(mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 108 of 148
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Fish SW 96-h 

LC50 (mg/L)

log Fish SW 

96-h LC50 

(mmol/L) Reference (Meas. Kow) Reference (LC50)

75-09-2 Methylene chloride 85 1.3 1.3 1.25 322.9 0.58 Hansch & Leo, 1985 Zaroogian et al., 1985

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 58.92 -0.32 Hansch & Leo, 1985 Zaroogian et al., 1985

79-34-5 1,1,2,2-Tetrachloroethane 168 2.6 2.2 2.39 11.883 -1.15 Hansch & Leo, 1985 Zaroogian et al., 1985

108-88-3 Toluene 92 2.6 2.5 2.73 381 0.62 Hansch & Leo, 1985 CAS-ETFS

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 9.804 -1.06 Sangster, 1994 Zaroogian et al., 1985

71-55-6 1,1,1-Trichloroethane 133 2.5 2.7 2.49 70.015 -0.28 Hansch & Leo, 1985 Zaroogian et al., 1985

100-41-4 Ethylbenzene 106 3.2 3 3.15 275 0.41 Hansch & Leo, 1985 CAS-ETFS

76-01-7 1,1,1,2,2-Pentachloroethane 202 3.6 3.11 3.22 113.762 -0.25 Hansch et al., 1995 Zaroogian et al., 1985

95-50-1 1,2-Dichlorobenzene 147 3.5 3.3 3.43 9.491 -1.19 Hansch et al., 1995 Zaroogian et al., 1985

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 7.4 -1.30 Hansch et al., 1995 CAS - ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 7.2 -1.31 Hansch et al., 1995 Zaroogian et al., 1985

5541-73-1 1,3-Dichlorobenzene 147 3.5 3.3 3.43 7.715 -1.28 Hansch et al., 1995 Zaroogian et al., 1985

132-64-9 Dibenzofuran 168 4.1 3.7 4.12 1.761 -1.98 Hansch & Leo, 1985 Zaroogian et al., 1985

92-52-4 Biphenyl 154 4 3.8 3.98 4.6 -1.52 Sangster, 1993 8(e)-3066

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 20.833 -0.94 Hansch et al., 1995 Zaroogian et al., 1985

67-72-1 1,1,1,2,2,2-Hexachloroethane 237 4.6 4 4.14 1.38 -2.23 Hansch et al., 1995 Zaroogian et al., 1985

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 2.35 -1.86 Hansch & Leo, 1985 Zaroogian et al., 1985

83-32-9 Acenaphthene 154 3.8 4.2 3.92 3.1 -1.70 Hansch & Leo, 1985 CAS-ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.429 -2.62 Hansch & Leo, 1985 CAS - ETFS

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.108 -3.22 Hansch & Leo, 1985 CAS - ETFS

2051-62-9 4-Chlorobiphenyl 189 4.7 4.4 4.61 0.68 -2.44 Hansch et al., 1995 8(e)-3066

2051-60-7 2-Chlorobiphenyl 189 4.5 4.4 4.53 4.1 -1.66 Hansch et al., 1995 8(e)-3066

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 0.784 -2.44 Hansch & Leo, 1985 Zaroogian et al., 1985

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 3.666 -1.77 Hansch & Leo, 1985 Zaroogian et al., 1985

143-50-0 Kepone 491 3.5 4.9 5.41 0.693 -2.85 Pomona, 1987 Zaroogian et al., 1985

SAR data not included in regression equation:

CBI CBI 519 11 10 * * P05-____

Data not used in SAR:

75-25-2 Bromoform 253 2.4 1.8 2.4 17.893 -1.15 Chem Inspect Test Inst, 1992 Zaroogian et al., 1985; excess tox

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 2.4 -1.85 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 291 3.7 4.3 3.72 0.801 -2.56 Hansch & Leo, 1985 Zaroogian et al., 1985; excess tox

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.049 -3.85 Hansch & Leo, 1985 Zaroogian et al., 1985; excess tox

8001-35-2 Toxaphene 414 4.3 6.8 0.000714 -5.76 ETFS; excess toxicity

CBI CBI 212 P92-____; no structure

References: 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from Premanufacture Notifications (PMN). Washington DC: Risk 

Assessment Division (RAD), OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

(Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Page 109 of 148
Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology 6: 251-270. 

Page 110 of 148
SAR NEUTRAL ORGANICS 07/20/2006

MYSID SHRIMP 96-h LC50 

ESTIMATED TOXICITY: 

The saltwater mysid shrimp 96-h LC50 values used to develop this SAR were measured 

and the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = - 1.1897 log Kow + 2.2651 

The LC50 is in millimoles per liter (mM/L); N = 14 + 1; and the Coefficient of 

Determination (R2

) = 0.7485. To convert the LC50 from mM/L to mg/L, multiply by the 

molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Mysid 96-h LC50

y = -1.1897x + 2.2651

R2

 = 0.7485

n = 14 + 1

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid 96-h LC50 (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

Page 111 of 148
3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the EC50 

exceeds the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Mysid 96-h 

LC50 (mg/L)

Log Mysid 96-

h 

LC50(mmol/L) Reference (Meas. Kow) Reference (LC50)

71-43-2 Benzene 78 2.1 2 2.13 27 -0.46 Hansch & Leo, 1985 CAS-ETFS

CBI CBI 113 2 2.2 24.79 -0.66 CBI

142-28-9 1,3-Dichloropropane 113 1.7 2.3 2 10.0702 -1.05 Hansch & Leo, 1985 Zaroogian et al., 1985

108-88-3 Toluene 92 2.6 2.5 2.73 56.3 -0.21 Hansch & Leo, 1985 CAS-ETFS

108-88-3 Toluene 92 2.6 2.5 2.73 55.5198 -0.22 Hansch & Leo, 1985 Zaroogian et al., 1985

108-90-7 Chlorobenzene 113 2.9 2.6 2.84 16.2699 -0.84 Sangster, 1994 Zaroogian et al., 1985

100-41-4 Ethylbenzene 106 3.2 3 3.15 87.6 -0.08 Hansch & Leo, 1985 CAS-ETFS

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 1.99 -1.87 Hansch et al, 1995 CAS - ETFS

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 0.4454 -2.61 Hansch et al., 1995 Zaroogian et al., 1985

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.3177 -2.69 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.025 -3.79 Hansch & Leo, 1985 Zaroogian et al., 1985

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0219 -3.91 Hansch & Leo, 1985 CAS - ETFS

95-94-3 1,2,4,5-Tetrachlorobenzene 216 4.8 4.6 4.64 1.4596 -2.17 Hansch & Leo, 1985 Zaroogian et al., 1985

634-90-2 1,2,3,5-Tetrachlorobenzene 216 4.8 4.6 4.56 0.3344 -2.81 Hansch & Leo, 1985 Zaroogian et al., 1985

SAR data not included in regression equation:

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 0.1616 -3.19 Hansch & Leo, 1985 Zaroogian et al., 1985

CBI CBI 519 11 10 * * P05-____

Data not used in SAR:

994-05-8 tert-Amyl methyl ether 102 1.6 1.9 14 -0.86 8FYI-1056; not verified

101-84-8 Diphenyl ether 170 4.2 4.1 4.21 0.71 -2.38 Hansch & Leo, 1985 LeBlanc, 1984; no duration

58-89-9 Lindane 491 3.7 4.9 3.72 0.0059 -4.92 Hansch & Leo, 1985

Zaroogian et al., 1985; excess 

toxicity

8001-35-2 Toxaphene 414 4.3 6.8 0.00322 -5.11 ETFS; excess toxicity

53905-38-7 1-(8-Methoxy-4,8-dimethylno 305 7.8 8 2.83 -2.03 8(e)-9161; not verified

References: 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental 

toxicity data from data submitted under the “Toxic Substance Control Act” (TSCA). 

Public Law 94-469, 90 Stat. 2003, October 11, 1976. Washington DC: OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. 

Zaroogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine 

species with structure activity models developed to estimate toxicity to freshwater fish. 

Aquatic Toxicology 6: 251-270. 

Page 112 of 148
SAR NEUTRAL ORGANICS 07/20/2006

FISH (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater fish chronic values (ChV) used to develop this SAR were measured and 

the octanol water partition coefficients (Kow) were calculated using the computer 

program, KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = - 0.6303 log Kow + 0.3108

The ChV is in millimoles per liter (mM/L); and N = 2. To convert the ChV from mM/L to 

mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Fish (SW) ChV

y = -0.6303x + 0.3108

n =2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish SW ChV (mmol/L)

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

Page 113 of 148
6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Fish SW 

ChV (mg/L)

Log Fish 

SW ChV 

(mmol/L)

Reference (Meas. 

Kow) Reference (ChV)

108-88-3 Toluene 92 2.6 2.5 2.73 5 -1.26 Hansch & Leo, 1985 CAS-ETFS

83-32-9 Acenaphthene 154 3.8 4.2 3.92 0.71 -2.34 Hansch & Leo, 1985 CAS-ETFS

Data not used in SAR:

8001-35-2 Toxaphene 414 4.3 6.8 0.000714 -5.76 ETFS; excess toxicity

72-43-5 Methoxychlor 346 5.2 5.7 5.08 0.017 -4.31 Hansch & Leo, 1985 Hansen & P; excess toxicity

References: 

Hansen D.J., and P.R. Parrish. 1977. Suitability of Sheepshead minnows (Cyprinodon 

variegates) for life-cycle toxicity tests. Aquatic Toxicology and Hazard Evaluation, 1st

Symposium. ASTM STP 634, Philadelphia, PA: 117-126. 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity Fact 

Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 Pennsylvania Avenue 

NW. 

Page 114 of 148
SAR NEUTRAL ORGANICS 07/20/2006

MYSID (SW) ChV 

ESTIMATED TOXICITY: 

The saltwater mysid ChV values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 16-d ChV (mmol/L) = - 1.3184 log Kow + 1.4592 

The ChV is in millimoles per liter (mM/L); and N = 2. To convert the ChV from mM/L to 

mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 565 

Graph: 

SAR for: 

Neutral Organics Class, Mysid Saltwater ChV

y = -1.3184x + 1.4592

n = 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Mysid SW ChV (mmol/

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

Page 115 of 148
5. Alkyl halides 

6. Aryl halides 

7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

If the log Kow value is greater than 5.0, or if the compound is solid and the ChV exceeds 

the water solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log 

Kow (M)

Mysid SW 

ChV (mg/L)

Log Mysid 

SW ChV 

(mmol/L)

Reference (Meas. 

Kow) Reference (ChV)

CBI CBI 113 2 2.2 4.09 -1.44 CBI

85-01-8 Phenanthrene 178 4.5 4.4 4.46 0.0081 -4.34 Hansch & Leo, 1985 CAS - ETFS

Data not used in SAR:

8001-35-2 Toxaphene 414 4.3 6.8 0.00179 -5.36 ETFS; excess toxicity

References: 

U.S. Environmental Protection Agency (USEPA). 2006. Database of 

environmental toxicity data from Premanufacture Notifications (PMN). 

Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 1400 

Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 1992. Environmental Toxicity 

Fact Sheet (ETFS). Washington DC: Office of Water, USEPA, 1400 

Pennsylvania Avenue NW.

Page 116 of 148
SAR NEUTRAL ORGANICS 07/20/2006

EARTHWORM 14-d LC50 

ESTIMATED TOXICITY: 

The earthworm 14-d LC50 values used to develop this SAR were measured and the 

octanol water partition coefficients (Kow) were calculated using the computer program, 

KOWWIN (Version 1.67). The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = - 0.1037 log Kow + 0.4476 

The LC50 is in millimoles per liter (mM/L); N = 8; and the Coefficient of Determination 

(R2

) = 0.5067. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight 

of the compound. 

Maximum Kow: 6.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Neutral Organics Class, Earthworm 14-d LC50

y = -0.1037x + 0.4476

R2

 = 0.5067

n = 8

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/k

g

Application: 

Solvents, non-reactive, non-ionizable neutral organic compounds 

1. Alcohols 

2. Acetals 

3. Ketones 

4. Ethers 

5. Alkyl halides 

6. Aryl halides 

Page 117 of 148
7. Aromatic hydrocarbons 

8. Halogenated aromatic hydrocarbons 

9. Halogenated aliphatic hydrocarbons 

10. Sulfides and di-sulfides 

Limitations: 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

14-d LC50 

(mg/kg)

Log 

Earthworm 14-

d LC50 

(mmol/kg) Reference (Meas. Kow) Reference (LC50)

98-95-3 Nitrobenzene 123 1.9 1.8 1.85 319 0.41 Hansch & Leo, 1985 Neuhauser, 1986

78-87-5 1,2-Dichloropropane 113 2.0 2.3 1.98 127 0.05 Sangster, 1994 Neuhauser, 1985

106-46-7 p-Dichlorobenzene 147 3.6 3.3 3.44 229 0.19 Hansch et al., 1995 Van Gestel et al., 1991

120-82-1 1,2,4-Trichlorobenzene 181 4.2 3.9 4.02 197 0.04 Hansch et al., 1995 Neuhauser, 1986

87-61-6 1,2,3-Trichlorobenzene 181 4 3.9 4.05 134 -0.13 Sangster, 1994 Van Gestel et al., 1991

86-73-7 Fluorene 166 4.1 4.0 4.18 173 0.02 Hansch et al., 1995 Neuhauser, 1985

634-66-2 1,2,3,4-Tetrachlorobenzen 216 4.6 4.6 4.6 223 0.01 Hansch, C. et al. 1995 Van Gestel et al., 1991

608-93-5 Pentachlorobenzene 250 5.2 5.2 5.17 238 -0.02 Hansch & Leo, 1985 Van Gestel et al., 1991

SAR data not included in regression equation:

Data not included in SAR:

* indicates no effects at saturation

References: 

Belfroid et al.. 1995. Hydrophobic Organic Chemicals in Earthworms. Environ. Sci. & 

Pollut. Res. 2(1):11 (data from Van Gestel et al., 1991) 

Neuhauser, E.F., Durkin, P.R., Malecki, M.R. and Anatra, M. 1986. Comparative toxicity 

of ten organic chemicals to four earthworm species. Comp. Biochem. Physiol. 83C: 197-

200. 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The 

toxicity of selected organic chemicals to the earthworm Eisenia fetida. Journal of 

Environmental Quality 14: 383-388. 

Page 118 of 148
SAR Phenols 12/2007

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 96-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.7322 (log Kow) + 0.6378 

The LC50 is in millimoles per liter (mM/L); N = 203 + 13; and the Coefficient of Determination (R2

) = 

0.8393. To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish 96-h LC50

y = -0.7322x + 0.6378

R2

 = 0.8393

n = 203 + 13

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

Page 119 of 148
If the log Kow value is greater than 7.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 96-h LC50)

103-90-2 4-Acetamidophenol 151 0.49 0.27 0.46 814 0.73 Sangster, 1994 DUL

621-42-1 3-Acetamidophenol 151 0.49 0.27 0.73 1130 0.87 Hansch & Leo, 1985 DUL

614-80-2 2-Acetamidophenol 151 0.72 0.62 0.72 22.1 -0.83 Hansch & Leo, 1985 DUL

614-80-2 2-Acetamidophenol 151 0.72 0.62 0.72 33 -0.66 Hansch & Leo, 1985 DUL

15128-82-2 3-Hydroxy-2-nitropyridine 140 0.92 0.72 167 0.08 DUL

6636-78-8 2-Chloro-3-pyridinol 130 1.4 0.97 622 0.68 DUL

108-46-3 Resorcinol 110 0.81 1 0.8 40 -0.44 Hansch, C. et al., 1995 Ewell et al., 1986

108-46-3 Resorcinol 110 0.81 1 0.8 100 -0.04 Hansch, C. et al., 1995 Degraeve, 1980

108-46-3 Resorcinol 110 0.81 1 0.8 110 0.00 Hansch, C. et al., 1995 Curtis & Ward, 1981

120-80-9 Catechol 110 0.89 1 0.88 3.5 -1.50 Hansch & Leo, 1985 Datasheet

120-80-9 Catechol 110 0.89 1 0.88 8.9 -1.09 Hansch & Leo, 1985 Degraeve, 1980

120-80-9 Catechol 110 0.89 1 0.88 9.22 -1.08 Hansch & Leo, 1985 DUL

65-45-2 2-Hydroxybenzamide 137 1.3 1 1.28 101 -0.13 Hansch & Leo, 1985 DUL

121-33-5 Vanillin 152 1.4 1.1

1.21; 

1.23 57 -0.43 Hansch & Leo, 1985; SIDS SIDS

121-33-5 Vanillin 152 1.4 1.1 1.21 123 -0.09 Hansch & Leo, 1985 SIDS

6602-32-0 2-Bromo-3-pyridinol 174 1.5 1.2 469 0.43 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 8.9 -1.02 Hansch & Leo, 1985 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 10.2 -0.96 Hansch & Leo, 1985 EPA, 1980

CBI CBI 94 1.5 1.5 1.46 13 -0.86 Hansch & Leo, 1985 P98-____

CBI CBI 94 1.5 1.5 1.46 12.31 -0.88 Hansch & Leo, 1985 P05-____

108-95-2 Phenol 94 1.5 1.5 1.46 16.4 -0.76 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 16.7 -0.75 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 19 -0.69 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 24.8 -0.58 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 26 -0.56 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 28.8 -0.51 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 29.8 -0.50 Hansch & Leo, 1985 Konemann & Musch, 1981

108-95-2 Phenol 94 1.5 1.5 1.46 32 -0.47 Hansch & Leo, 1985 Ewell et al., 1986

108-95-2 Phenol 94 1.5 1.5 1.46 32.4 -0.46 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 34.9 -0.43 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36 -0.42 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36.3 -0.41 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 37 -0.40 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

108-95-2 Phenol 94 1.5 1.5 1.46 43 -0.34 Hansch & Leo, 1985 Saarikoski & Viluksela, 1982

108-95-2 Phenol 94 1.5 1.5 1.46 44.5 -0.32 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 49.7 -0.28 Hansch & Leo, 1985 DUL

108-95-2 Phenol 94 1.5 1.5 1.46 67.5 -0.14 Hansch & Leo, 1985 Degraeve

150-19-6 3-Methoxyphenol 124 1.6 1.6 1.34 74 -0.22 Hansch & Leo, 1985 DUL

150-19-6 3-Methoxyphenol 124 1.6 1.6 1.34 74 -0.22 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

150-76-5 4-Methoxyphenol 124 1.6 1.6 1.58 110 -0.05 Hansch & Leo, 1985 DUL

150-76-5 4-Methoxyphenol 124 1.6 1.6 1.58 110 -0.05 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

16879-02-0 6-Chloro-2-pyridinol 130 0.93 1.7 214 0.22 DUL

4214-79-3 5-Chloro-2-pyridinol 130 1.8 1.7 1140 0.94 DUL

2138-22-9 4-Chlorocatechol 145 2 1.7 1.58 -1.96 DUL

CBI CBI 212 1.6 1.7 1.2 60 -0.55 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 31.7 -0.64 Hansch & Leo, 1985 Broderius et al., 2005

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 6.93 -1.30 Hansch & Leo, 1985 Marking, 1991

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 14.2 -0.99 Hansch & Leo, 1985 Saarikoski & Viluksela, 1982

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 37.3 -0.57 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 41 -0.53 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 41 -0.53 Hansch & Leo, 1985 Holcombe, GW et al., 1984

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 58.6 -0.38 Hansch & Leo, 1985 DUL

554-84-7 3-Nitrophenol 139 1.9 1.9 2 11.8 -1.07 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

88-75-5 2-Nitrophenol 139 1.9 1.9 1.8 160 0.06 Hansch & Leo, 1985 DUL

106-44-5 p-Cresol 108 2 2.1 1.95 7.9 -1.14 Hansch & Leo, 1985 Datasheet

106-44-5 4-Methylphenol 108 2 2.1 1.94 16.5 -0.82 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

106-44-5 p-Cresol 108 2 2.1 1.95 28.6 -0.58 Hansch & Leo, 1985 Datasheet

108-39-4 m-Cresol 108 2 2.1 1.95 8.9 -1.08 Hansch & Leo, 1985 Datasheet

108-39-4 3-Methylphenol 108 2 2.1 1.96 23.1 -0.67 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

Page 120 of 148
108-39-4 m-Cresol 108 2 2.1 1.95 55.9 -0.29 Hansch & Leo, 1985 Datasheet

1319-77-3 mixed-Cresol 108 2 2.1 1.95 12.8 -0.93 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 8.4 -1.11 Hansch & Leo, 1985 Datasheet

95-48-7 o-Cresol 108 2 2.1 1.95 14 -0.89 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 18.2 -0.77 Hansch & Leo, 1985 Datasheet

552-41-0

2'-Hydroxy-4'-

methoxyacetophenone 166 2 2.1 54.9 -0.48 DUL

552-41-0

2'-Hydroxy-4'-

methoxyacetophenone 166 2 2.1 87.8 -0.28 DUL

2150-47-2

Methyl, 2,4-

dihydroxybenzoate 168 1.9 2.1 45.8 -0.56 DUL

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 6.11 -1.32 Hansch, C. et al., 1995 DUL

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 8.5 -1.18 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

108-43-0 3-Chlorophenol 129 2.5 2.2 2.25; 2.5 6.4 -1.30 Hansch, C. et al., 1995; UnknoKonemann & Musch, 1981

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 9.41 -1.14 Hansch, C. et al., 1995 DUL

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 9.41 -1.14 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 11.2 -1.06 Hansch, C. et al., 1995 Konemann & Musch, 1981

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 13.8 -0.97 Hansch, C. et al., 1995 DUL

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 13.8 -0.97 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

769-28-8

3-Cyano-4,6-dimethyl-2-

hydroxypyridine 148 1.8 2.3 157 0.03 DUL

3428-24-8 4,5-Dichlorocatechol 179 2.7 2.3 0.89 -2.30 DUL

CBI CBI 120 2.2 2.4 10 -1.08 L96-____

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 16.6 -0.87 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 16.6 -0.87 Hansch & Leo, 1985 Holcombe, GW et al., 1984

123-07-9 4-Ethylphenol 122 2.5 2.6 2.58 10.4 -1.07 Hansch & Leo, 1985 DUL

123-07-9 4-Ethylphenol 122 2.5 2.6 2.58 10.4 -1.07 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

2460-49-3 4,5-Dichloroguaiacol 193 2.9 2.6 3.26 4.47 -1.64 Hansch & Leo, 1985 DUL

2460-49-3

4,5-Dichloro-2-

methoxyphenol 193 2.9 2.6 3.26 4.8 -1.60 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 4.05 -1.55 Hansch, C. et al., 1995 DUL

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 5.72 -1.40 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 7.38 -1.29 Hansch, C. et al., 1995 DUL

6640-27-3 2-Chloro-4-methylphenol 143 2.7 2.7 35.9 -0.60 Veith GD & Broderius SJ, 1987

90-15-3 1-Naphthol 144 2.7 2.7 2.85 3.57 -1.61 Hansch & Leo, 1985 Broderius et al., 2005

90-15-3 1-Naphthol 144 2.7 2.7 2.85 4.63 -1.49 Hansch & Leo, 1985 DUL

90-15-3 1-Naphthol 144 2.7 2.7 2.85 4.63 -1.49 Hansch & Leo, 1985 Veith GD & Broderius SJ, 1987

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 4.2 -1.59 Hansch, C. et al., 1995 Konemann & Musch, 1981

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 5.5 -1.47 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 Holcombe, GW et al., 1984

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 7.75 -1.32 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 2.7 -1.78 Hansch, C. et al., 1995 Konemann & Musch, 1981

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 7.8 -1.32 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

17754-90-4

4-(Diethylamino) 

salicyaldehyde 193 3 2.8 5.36 -1.56 DUL

1745-81-9 2-Allylphenol 134 2.6 2.9 15 -0.95 DUL

1745-81-9 2-Allylphenol 134 2.6 2.9 15 -0.95 Veith GD & Broderius SJ, 1987

1891-95-8

3,5-Dichloro-4-

hydroxybenzonitrile 188 2.5 2.9 24.3 -0.89 DUL

1761-61-1 5-Bromosalicylaldehyde 201 2.8 2.9 1.3 -2.19 DUL

88-30-2

3-Trifluoromethyl-4-

nitrophenol 207 2.8 2.9 9.14 -1.36 DUL

645-56-7 4-Propylphenol 136 3 3 3.2 11 -1.09 Sangster,1993 DUL

645-56-7 4-Propylphenol 136 3 3 3.2 11 -1.09 Sangster,1993 Veith GD & Broderius SJ, 1987

118-61-6 Ethyl salicylate 166 3 3.1 2.95 19.8 -0.92 Korenman & Danilov, 1990 DUL

118-61-6 Ethyl salicylate 166 3 3.1 2.95 20.7 -0.90 Korenman & Danilov, 1990 DUL

2539-26-6

3,4,5-Trichloro-2,6-

dimethoxyphenol 258 2.9 3.1 3.74 3.4 -1.88 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

2416-94-6 2,3,6-Trimethylphenol 136 2.9 3.2 2.67 0.39 -2.54 Sangster, 1993 Saarikoski & Viluksela, 1982

2416-94-6 2,3,6-Trimethylphenol 136 2.9 3.2 2.67 8.2 -1.22 Sangster, 1993 DUL

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 13 -1.02 Sangster,1993 DUL

88-04-0

4-Chloro-3,5-

dimethylphenol 156 3.5 3.3 3.27 3.4 -1.66 Daylight, 1999 Saarikoski & Viluksela, 1982

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 4.09 -1.62 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 4.79 -1.55 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 6.15 -1.44 Pomona, 1987 DUL

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 6.15 -1.44 Pomona, 1987 Veith GD & Broderius SJ, 1987

87-17-2 Salicylanilide 213 3.3 3.3 3.27 3.95 -1.73 Hansch & Leo, 1985 DUL

98-54-4 p-tert-Butylphenol 150 3.3 3.4 3.31 5.15 -1.46 Hansch & Leo, 1985 DUL

98-54-4 4-Tert-butylphenol 150 3.3 3.4 3.31 5.15 -1.46 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 11.5 -1.38 DUL

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 13.8 -1.30 DUL

89-83-8

Phenol, 5-methyl-2-(1-

methylethyl)- 150 3.4 3.5 3.3 3.2 -1.67 Hansch, C. et al., 1995 Ewell et al., 1986

609-19-8 3,4,5-Trichlorophenol 197 3.8 3.5 4.01 1.1 -2.25 Hansch, C. et al., 1995 Konemann & Musch, 1981

Page 121 of 148
88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.3 -1.93 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.8 -1.85 Hansch, C. et al., 1995 DUL

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 4.55 -1.64 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 4.55 -1.64 Hansch, C. et al., 1995 DUL

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 9.16 -1.33 Hansch, C. et al., 1995 DUL

933-75-5 2,3,6-Trichlorophenol 197 3.2 3.5 3.77 5.1 -1.59 Hansch, C. et al., 1995 Konemann & Musch, 1981

933-78-8 2,3,5-Trichlorophenol 197 3.6 3.5 3.84 1.6 -2.09 Hansch, C. et al., 1995 Konemann & Musch, 1981

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 1.2 -2.22 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

831-82-3 p-Phenoxyphenol 186 3.8 3.6 3.35 4.95 -1.57 Hansch et al., 1995 DUL

831-82-3 4-Phenoxyphenol 186 3.8 3.6 3.35 4.96 -1.57 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

1689-82-3 p-Phenylazophenol 198 4 3.6 1.17 -2.23 DUL

1689-82-3 p-Phenylazophenol 198 4 3.6 1.17 -2.23 Veith GD & Broderius SJ, 1987

1689-82-3 p-Phenylazophenol 198 4 3.6 1.64 -2.08 Broderius et al., 2005

NK

3,4,5-Trichloro-2-

methoxyphenol 227 3.3 3.6 3.77 2.1 -2.03 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

1198-55-6 Tetrachlorocatechol 248 3.3 3.6 4.29 1.27 -2.29 Hansch & Leo, 1985 DUL

1198-55-6

3,4,5,6-Tetrachloro-2-

hydroxyphenol 248 3.3 3.6 4.3 2.5 -2.00 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

CBI CBI 207 3.8 3.7 4.4 -1.67 P91-____

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.41 -2.77 Hansch et al., 1995 DUL

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.7 -2.54 Hansch et al., 1995 DUL

118-55-8 Phenyl salicylate 214 4 3.8 1.18 -2.26 DUL

90-59-5

3,5-

Dibromosalicylaldehyde 280 3.4 3.8 0.85 -2.52 DUL

80-46-6 p-tert-Pentylphenol 164 3.8 3.9 2.59 -1.80 DUL

80-46-6 4-Tert-pentylphenol 164 3.8 3.9 2.59 -1.80 Veith GD & Broderius SJ, 1987

1689-83-4

3.5-Diiodo-4-

hydroxybenzonitrile 371 3.3 3.9 3.43 6.8 -1.74 Comer, J. et al., 1995 DUL

2409-55-4

2-Tert-butyl-4-

methylphenol 164 3.8 4 2.1 -1.89 Saarikoski & Viluksela, 1982

4901-51-3 2,3,4,5-Tetrachlorophenol 232 4.1 4.1 4.21 0.41 -2.75 Hansch, C. et al., 1995 DUL

4901-51-3 2,3,4,5-Tetrachlorophenol 232 4.1 4.1 4.21 0.77 -2.48 Hansch, C. et al., 1995 Konemann & Musch, 1981

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.03 -2.35 Hansch, C. et al., 1995 DUL

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.1 -2.32 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

935-95-5 2,3,5,6-Tetrachlorophenol 232 3.8 4.1 3.88 1.4 -2.22 Hansch, C. et al., 1995 Konemann & Musch, 1981

118-79-6 2,4,6-Tribromophenol 331 3.9 4.2 4.13 6.54 -1.70 Hansch & Leo, 1985 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0986 -3.43 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.13 -3.31 Hansch, C. et al., 1995 P02-____

CBI CBI 266 4.3 4.7 5.12 0.14 -3.28 Hansch, C. et al., 1995 P01-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.15 -3.25 Hansch, C. et al., 1995 P98-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P98-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P00-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.19 -3.15 Hansch, C. et al., 1995 P92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.21 -3.10 Hansch, C. et al., 1995 P00-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.222 -3.08 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.237 -3.05 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 Veith GD & Broderius SJ, 1987

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 L92-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P93-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P94-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P94-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P90-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.24 -3.04 Hansch, C. et al., 1995 P92-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.242 -3.04 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.26 -3.01 Hansch, C. et al., 1995 P94-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.261 -3.01 Hansch, C. et al., 1995 DUL

CBI CBI 266 4.3 4.7 5.12 0.28 -2.98 Hansch, C. et al., 1995 P94-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.301 -2.95 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.32 -2.92 Hansch, C. et al., 1995 Ewell et al., 1986

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.32 -2.92 Hansch, C. et al., 1995 Ewell et al., 1986

CBI CBI 266 4.3 4.7 5.12 0.33 -2.91 Hansch, C. et al., 1995 P95-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.33 -2.91 Hansch, C. et al., 1995 P95-____ Positive Control

CBI CBI 266 4.3 4.7 5.12 0.34 -2.89 Hansch, C. et al., 1995 P95-____ Positive Control

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.35 -2.88 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.38 -2.85 Hansch, C. et al., 1995 Konemann & Musch, 1981

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.381 -2.84 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.44 -2.78 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

CBI CBI 288 4.3 4.7 0.081 -3.55 P92-____

Page 122 of 148
CBI CBI 288 4.3 4.7 0.088 -3.51 P92-____ 

CBI CBI 288 4.3 4.7 0.103 -3.45 P93-____ Positive Control

CBI CBI 288 4.3 4.7 0.12 -3.38 P94-____ Positive Control

CBI CBI 288 4.3 4.7 0.24 -3.08 P94-____

CBI CBI 288 4.3 4.7 0.4 -2.86 P01-____ Positive Control

CBI CBI 270 5.1 5 0.54 -2.70 8(e)-____

609-23-4 2,4,6-Triiodophenol 472 4.6 5 1.21 -2.59 DUL

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.21 -2.99

TSCA 8(e) Triage Data 

Summary

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.25 -2.92 8(e)-2453

104-40-5 Nonylphenol 220 6.2 6 5.76 0.14 -3.20 Itokawa et al., 1989 DUL

104-40-5 4-Nonylphenol 220 6.2 6 5.76 0.14 -3.20 Veith GD & Broderius SJ, 1987

25154-52-2 p-Nonylphenol 220 6.6 6 5.76 0.3 -2.87 Itokawa, H. et al., 1989 8(e)-10001

608-71-9 Pentabromophenol 489 4.9 6 0.093 -3.72 DUL

732-26-3 2,4,6-Tri-tert-butylphenol 262 7 6.4 6.06 0.0609 -3.63 Chem Inspect Test Inst., 1992 DUL

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5@ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 353 5.9 4.9 * P88-

CBI CBI 316 7.2 5.6 * P94-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 371 5.1 6.9 *2.5 *-2.17 P94-____

CBI CBI 262 7 7 *0.6 *-2.64 P01-____

CBI CBI 553 8 7.6 * P91-____

CBI CBI 438 8.9 7.8 * P90-____

CBI CBI 531 7.9 8.9 *1.9 *-2.45 P95-____

CBI CBI 451 10 9 * P91-____/8(e)-____

CBI CBI 347 11 10 * P94-____

CBI CBI 644 9.3 12 * P90-____

Data Not Included in SAR:

1987-50-4 4-Heptylphenol 192 5.1 5 0.2 to 0.3 -2.98 to -2.81 Knut-Erik T. et al., 1995

* indicates no effects at saturation

 

References: 

Alexander HC, Dill DC, Smith LW, Guiney PD, and Dorn P. 1988. Bisphenol A: Acute aquatic toxicity. 

Environ. Toxicol. Chem. 7:19-26. 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24: p.3121 

Brooke LT, Call DJ, Geiger DL, Northcott CE, and Piorier SH (eds). 1984-1990 Acute toxicities of organic 

chemicals to Fathead minnows (Pimephales promelas). Superior, WI: Center for Lake Superior 

Environmental Studies, University of Wisconsin-Superior. Volume 1-5. [note: the five volumes have 

different author sequence & publication years; DUL] 

Curtis MW and Ward CH. 1981. Aquatic toxicity of forty industrial chemicals: Testing in support of 

hazardous substance spill prevention regulation. Journal of Hydrology 51:359-367. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

Ewell WS, Gorsuch JW, Kringle RO, Robillard KA, and Spiegel RC. 1986. Simultaneous evolution of the 

acute effects of chemicals on seven aquatic species. Environ. Toxicol. Chem. 5:831-840. 

Holcombe GW, Phipps GL, Knuth M, and Felhaber T. 1984. The acute toxicity of selected substituted 

phenols, benzenes, and benzioic acid esters to fathead minnows, Pimephales promelas. Environ. 

Pollution, Ser. A, 35:367-381. 

Holcombe GW, Phipps GL, and Fiandt JT. 1982. Effects of phenol, 2,4-dimethylphenol, 2,4-

dichlorophenol, and pentachlorophenol on embryo, larval, and early-juvenile fathead minnows 

(Pimephales promelas). Arch. Environ. Contam. Toxicol. 11:73-78. 

Page 123 of 148
Knut-Erik T, Olsen AJ, Ingebrigtsen K, Johnsen S, and Zachariassen KE. 1995. Toxicity and toxicokinetic 

behavior of 4-Heptylphenol in juvenile cod (Gadus morhua). Fifth SETAC-Europe Congress, 

Environmental Science and Vulnerable Ecosystems. (Abstract: 0208) 

Konemann H, and Musch A. 1981. Quantitative structure-activity relationships in fish toxicity studies. Part 

2: The influence of pH on the SAR of chlorophenols. Toxicology 19:223-228. 

Marking LL, Howe GE, and Bills TD. 1991. Temperature and pH effects on acute and chronic toxicity of 

four chemicals to amphipods (Gammarus pseudolimnaeus) and rainbow trout (Oncorhynchus mykiss). 

EPA/600/X-90/286. Gulf Breeze, FL: Environmental Research Laboratory, Office of Research and 

Development, United States Environmental Protection Agency. August. 

Saarikoski J and Viluksela M. 1982. Relation between physiochemical properties of phenol and their 

toxicity and accumulation in fish. Ecotoxicology and Environmental Safety 6:501-512. 

United States Environmental Protection Agency (DUL). 1992. Aquatic toxicity database. Duluth, MN: 

USEPA, ERL - Duluth. 

SIAR. 1998. SIDS Initial Assessment Report. SIAR for the 5th SIAM. Vanilin. Sponsor country: Norway. 

U.S. Environmental Protection Agency (USEPA). 1980. Ambient Water Quality Criteria for Phenol. EPA440-5-80-066. Washington, DC: Criteria and Standards Division, Office of Water Regulations and 

Standards, USEPA. 

U.S. Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of octylphenol to 

rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. Washington, DC: OTS 

Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Veith GD and Broderius SJ. 1987. Structure-toxicity relationships for industrial chemicals causing type (II) 

narcosis syndrome. IN: Kaiser KLE (ed.). QSAR in Environmental Toxicology - II. New York: D. Reidel 

Publishing Company. pp. 385-391. 

Page 124 of 148
SAR Phenols 12/2007

FISH 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the phenols SAR fish 14-d LC50 endpoint. Predictions for this 

endpoint are based on SARs for neutral organics. The neutral organic SAR equation used to estimate 

toxicity is: 

Log LC50 (mmol/L) = -0.8729 log Kow + 1.6375 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish 14-d LC50

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish 14-d LC50 (based on 

mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

Page 125 of 148
If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish 14-d 

LC50 

(mg/L)

Log Fish 14-d 

LC50 

(mmol/L) Reference (Meas. Kow) Reference (Fish 14-d LC50)

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.12 -3.23 8(e)-9729

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Page 126 of 148
SAR Phenols 12/2007

DAPHNID 48-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The daphnid 48-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 48-h LC50 (mmol/L) = - 0.5667 (log Kow) - 0.1481 

The LC50 is in millimoles per liter (mM/L); N = 63 + 7; and the Coefficient of Determination (R2

) = 0.7034. 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Daphnia 48-h LC50

y = -0.5667x - 0.1481

R2

 = 0.7034

n = 63 + 7

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia 48-h LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 5.5, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

Page 127 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

701-82-6 3-Hydroxyphenylurea 152 0.18 -0.12 93 -0.21 Kuhn, R. et al., 1989

108-95-2 Phenol 94 1.5 1.5 1.46 3.1 -1.48 Hansch & Leo, 1985 Oris, 1991

108-95-2 Phenol 94 1.5 1.5 1.46 10 -0.97 Hansch & Leo, 1985 Kuhn, R. et al., 1989

108-95-2 Phenol 94 1.5 1.5 1.46 14 -0.83 Hansch & Leo, 1985 EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 36.39 -0.41 Hansch & Leo, 1985 EPA, 1980

767-00-0 4-Hydroxybenzonitrile 119 1.6 1.6 1.6 15 -0.90 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 2.7 -1.76 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

CBI CBI 212 1.6 1.7 1.2 71 -0.48 HPLC P98-____

100-02-7 P-Nitrophenol 139 1.9 1.9 1.91 4.7 -1.47 Hansch & Leo, 1985 Kuhn, R. et al., 1989

88-75-5 O-Nitrophenol 139 1.9 1.9 1.8 17 -0.91 Hansch & Leo, 1985 Kuhn, R. et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 22 -0.80 Hansch & Leo, 1985 Le Blanc, G., 1980

106-44-5 p-Cresol 108 2 2.1 1.95 7.7 -1.15 Hansch & Leo, 1985 Kuhn, R. et al., 1989

95-48-7 o-Cresol 108 2 2.1 1.95 9.5 -1.06 Hansch & Leo, 1985 Sloof, 1983

95-48-7 o-Cresol 108 2 2.1 1.95 9.6 -1.05 Hansch & Leo, 1985 Sloof, 1983

95-48-7 o-Cresol 108 2 2.1 1.95 16.4 -0.82 Hansch & Leo, 1985 Sloof, 1983

106-44-5 p-Cresol 108 2 2.1 1.95 22.7 -0.68 Hansch & Leo, 1985 DeGraeve

106-48-9 p-Chlorophenol 129 2.5 2.2 2.39 2.5 -1.71 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 2.6 -1.70 Hansch, C. et al., 1995 Le Blanc, G., 1980

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 4.1 -1.50 Hansch, C. et al., 1995 Le Blanc, G., 1980

CBI CBI 120 2.2 2.4 1.9 -1.80 L96-____

95-56-7 o-Bromophenol 173 2.4 2.4 2.35 0.9 -2.28 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

98-17-9 3-(Trifluoromethyl)phenol 162 2.9 2.5 2.95 11 -1.17 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.1 -1.76 Hansch & Leo, 1985 Le Blanc, G., 1980

123-07-9 p-Ethylphenol 122 2.5 2.6 2.58 5.7 -1.33 Hansch & Leo, 1985 Kuhn, R. et al., 1989

6640-27-3 4-Chloro-6-methylphenol 143 3 2.7 2.63 0.29 -2.69 Hansch, C. et al., 1995 Le Blanc, G., 1980

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 1.4 -2.07 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 2.6 -1.80 Hansch, C. et al., 1995 Le Blanc, G., 1980

576-24-9 2,3-Dichlorophenol 163 2.8 2.8 2.84 3.1 -1.72 Kuhn, R. et al., 1989

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 3.4 -1.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 3.3 -1.62 Sangster,1993 Kuhn, R. et al., 1989

88-04-0

4-Chloro-3,5-

dimethylphenol 156 3.5 3.3 3.27 4.5 -1.54 Daylight, 1999 Kuhn, R. et al., 1989

90-43-7 o-Phenylphenol 170 3.1 3.3 3.09 1.5 -2.05 Pomona, 1987 Kuhn, R. et al., 1989

98-54-4 4-tert-Butylphenol 150 3.3 3.4 3.31 3.9 -1.59 Hansch & Leo, 1985 Kuhn, R. et al., 1989

1570-65-6

2,4-Dichloro-6-

methylphenol 177 3.5 3.4 0.43 -2.61 Le Blanc, G., 1980

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 0.9 -2.34 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 2.2 -1.95 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 2.7 -1.86 Hansch, C. et al., 1995 Le Blanc, G., 1980

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 6 -1.52 Hansch, C. et al., 1995 Le Blanc, G., 1980

CBI CBI 207 3.8 3.7 2.7 -1.88 P91-____

Nk

2'-Methyl-2-hydroxy-3-

nitrobenzanilide 272 3.5 3.7 0.947 -2.46 Dai & Wang, 2000

Nk

2'-Ethoxy-2-hydroxy-5-

nitrobenzanilide 302 3.4 3.7 0.653 -2.67 Dai & Wang, 2000

Nk

2'-Ethoxy-2-hydroxy-3-

nitrobenzanilide 302 3.4 3.7 0.836 -2.56 Dai & Wang, 2000

Nk

4'-Methoxy-2-hydroxy-5-

nitrobenzanilide 288 3.5 3.8 0.637 -2.66 Dai & Wang, 2000

Nk

4'-Methoxy-2-hydroxy-3-

nitrobenzanilide 288 3.5 3.8 0.654 -2.64 Dai & Wang, 2000

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 0.29 -2.90 Hansch, C. et al., 1995 Le Blanc, G., 1980

935-95-5 2,3,5,6-Tetrachlorophenol 232 3.8 4.1 3.88 0.57 -2.61 Hansch, C. et al., 1995 Le Blanc, G., 1980

Nk 4'-Methyl-2-hydroxy-3- 272 4 4.2 0.735 -2.57 Dai & Wang, 2000

Nk 4'-Methyl-2-hydroxy-5- 272 4 4.2 0.753 -2.56 Dai & Wang, 2000

NK

4'-Chloro-2-hydroxy-5-

nitrobenzanilide 293 4.3 4.3 0.137 -3.33 Dai & Wang, 2000

NK

4'-Chloro-2-hydroxy-3-

nitrobenzanilide 293 4.3 4.3 0.17 -3.24 Dai & Wang, 2000

Nk

4'-Ethoxy-2-hydroxy-3-

nitrobenzanilide 302 4 4.3 0.483 -2.80 Dai & Wang, 2000

NK

2'-Methyl-3'-chloro-2-

hydroxy-5-nitrobenzanilide 307 4.3 4.3 0.288 -3.03 Dai & Wang, 2000

NK

2'-Methyl-5'-chloro-2-

hydroxy-5-nitrobenzanilide 307 4.3 4.3 0.301 -3.01 Dai & Wang, 2000

NK

2'-Methyl-3'-chloro-2-

hydroxy-3-nitrobenzanilide 307 4.3 4.3 0.327 -2.97 Dai & Wang, 2000

NK

2'-Methyl-5'-chloro-2-

hydroxy-3-nitrobenzanilide 307 4.3 4.3 0.36 -2.93 Dai & Wang, 2000

CBI CBI 366 MF 4.4 2 -2.26 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.48 -2.74 Hansch, C. et al., 1995 Sloof, 1983

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.55 -2.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.68 -2.59 Hansch, C. et al., 1995 Le Blanc, G., 1980

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 1.5 -2.25 Hansch, C. et al., 1995 Sloof, 1983

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 2 -2.12 Hansch, C. et al., 1995 Sloof, 1983

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.27 -2.88 8(e)-2454

1138-52-9 3,5-Di-tert-butylphenol 206 5.1 5.3 1.7 -2.08 Kuhn, R. et al., 1989

Page 128 of 148
SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 316 7.2 5.6 * P94-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 553 8 7.6 * P91-____

CBI CBI 531 7.9 8.9 *3.3 *-2.21 P95-____

CBI CBI 451 10 9 * P91-____/8(e)-____

CBI CBI 644 9.3 12 * P90-____

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Dai J, Wang L. 2000. Quantitative structure-toxicity relationships for derivatives of benzanilides to 

Daphnia magna. Bull. Environ. Contam. Toxicol. 65:366-374. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9(5):557-568. 

Kuhns RM, Pattard KD, Pernak, Winter A. 1989. Results of the harmful effects of selected water 

pollutants (Anilines, Phenols, Aliphatic Compounds) to Daphnia magna. Water Res. 23(4):495-499. 

LeBlanc GA. 1980. Acute Toxicity of priority pollutants to water flea (Daphnia magna). Bulletin of 

Environmental Contamination and Toxicology 24:684-691. 

Oris et al. 1991. Environ. Toxicol. Chem. 10, 217-224. 

Sloof W, Canton JH, and Hermens JLM. 1983. Comparison of the susceptibility of 22 freshwater species 

to 15 chemical compounds. I. (Sub)Acute toxicity tests. Aquatic Toxicology 4: 113-128. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

United States Environmental Protection Agency (USEPA1). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.). 

 

Page 129 of 148
SAR Phenols 12/2007

GREEN ALGAE 96-h EC50 (Growth) 

ESTIMATED TOXICITY: 

The green algae 96-h EC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.6089 (log Kow) + 0.599 

The EC50 is in millimoles per liter (mM/L); N = 40 + 4; and the Coefficient of Determination (R2

) = 0.6748. 

To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 7 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Algal 96-h EC50

y = -0.6089x + 0.599

R2

 = 0.6748

n = 40 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal 96-h EC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Page 130 of 148
Data: 

CAS No. Chemical Name M.W.

log Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

(mmol/L) Reference (Meas. Kow) Reference (Algal 96-h EC50)

108-95-2 Phenol 94 1.5 1.5 1.46 150 0.20 Hansch & Leo, 1985 Shigeoka, 1988

108-95-2 Phenol 94 1.5 1.5 1.46 370 0.60 Hansch & Leo, 1985 Shigeoka, 1988

500-99-2 3,5-Dimethoxy phenol 154 1.6 1.7 1.64 110 -0.15 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 212 1.6 1.7 1.2 68 -0.49 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 26 -0.73 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-44-5 p-Cresol 108 2 2.1 1.95 7.8 -1.14 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 8 -1.21 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

108-43-0 3-Chlorophenol 129 2.5 2.2 2.25; 2.5 29 -0.65 Hansch, C. et al., 1995; UnknoShigeoka, 1988

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 29 -0.65 Hansch, C. et al., 1995 Shigeoka, 1988

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 38 -0.53 Hansch, C. et al., 1995 Shigeoka, 1988

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 50 -0.41 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 70 -0.27 Hansch, C. et al., 1995 Shigeoka, 1988

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 170 0.12 Hansch, C. et al., 1995 Shigeoka, 1988

CBI CBI 120 2.2 2.4 3.5 -1.54 L96-____

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 60 -0.46 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

12167-20-3 Nitrocresol 153 2.4 2.5 2.37 12 -1.11 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 0.89 -2.26 Hansch, C. et al., 1995 Comber et al., 1995

591-35-5 3,5-Dichlorophenol 163 3.3 2.8 3.62 2.3 -1.85 Hansch, C. et al., 1995 Shigeoka, 1988

95-77-2 3,4-Dichlorophenol 163 3.2 2.8 3.3 3.2 -1.71 Hansch, C. et al., 1995 Shigeoka, 1988

576-24-9 2,3-Dichlorophenol 163 2.8 2.8 2.84 5 -1.51 Shigeoka, 1988

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 9.2 -1.25 Hansch, C. et al., 1995 Shigeoka, 1988

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 9.7 -1.23 Hansch, C. et al., 1995 Shigeoka, 1988

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 11.5 -1.15 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 14 -1.07 Hansch, C. et al., 1995 Shigeoka, 1988

87-65-0 2,6-Dichlorophenol 163 2.6 2.8 2.75 29 -0.75 Hansch, C. et al., 1995 Shigeoka, 1988

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 17 -0.90 Sangster,1993 Kuhn & Pattard, 1990

15950-66-0 2,3,4-Trichlorophenol 197 3.5 3.5 3.8 2 -1.99 Hansch, C. et al., 1995 Shigeoka, 1988

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 3.5 -1.75 Hansch, C. et al., 1995 Shigeoka, 1988

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 10 -1.29 Hansch, C. et al., 1995 Shigeoka, 1988

CBI CBI 207 3.8 3.7 8.4 -1.39 P91-____

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 1.3 -2.25 Hansch, C. et al., 1995 Shigeoka, 1988

58-90-2 2,3,4,6-Tetrachlorophenol 232 3.8 4.1 4.45 10.1 -1.36 Hansch, C. et al., 1995 Shigeoka, 1988

3516-95-8

1-(2-Hydroxyphenyl)-3-

phenyl-1-propanone 226 4.2 4.2 0.64 -2.55 8(e)-15485

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.1 -3.42 Hansch, C. et al., 1995 Graff, L. et al., 2003

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.42 -2.80 Hansch, C. et al., 1995 Shigeoka, 1988

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 10.3 -1.41 Hansch, C. et al., 1995 Shigeoka, 1988

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 1.6 -2.11 8(e)-2453

CBI CBI 316 7.2 5.6 3.16 -2.00 P94-____

104-40-5 Nonylphenol 220 6.2 6 5.76 0.53 -2.62 Itokawa et al., 1989 Graff, L. et al., 2003

CBI CBI 277 6.4 6.3 0.12 -3.36 P01-____

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 531 7.9 8.9 *12 *-1.645 P95-____

Data Not Included in SAR:

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 >10 >-1.16 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

* indicates no effects at saturation

References: 

Comber MHI, Smyth DV, Thompson RS. 1995. Assessment of the toxicity to algae of colored substances. 

Bull. Environ. Contam. Toxicol. 55:922-928. 

Graff L, Isnard P, Cellier P, Bastide J, Combon JP, Narbonne JF, Budzinski H, and Vasseur P. 2003. 

Toxicity of chemicals to microalgae in river and in standard waters. Environmental Toxicology and 

Chemistry, Vol. 22, No.6, pp.1368-1379. 

Kuhn R and Pattard M. 1990. Results of the harmful effects of water pollutants to green algae 

(Scenedesmus subspicatus) in the cell multiplication inhibition test. Water Res. 24:31-38. 

Shigeoka T, Sato Y, Takeda Y, Yoshida K, Yamauchi F. 1988. Acute toxicity of chlorophenols to green 

algae, Selenastrum capricornutum and Chlorella vulgaris, and quantitative structure-activity relationships. 

Environmental Toxicology and Chemistry ETOCDK 7(10):847-857. 

Page 131 of 148
United States Environmental Protection Agency (USEPA1). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Page 132 of 148
SAR Phenols 12/2007

FISH 30-d ChV 

ESTIMATED TOXICITY: 

The fish 30-d chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5981 (log Kow) - 0.7616 

The ChV is in millimoles per liter (mM/L); N = 40; and the Coefficient of Determination (R2

) = 0.7369. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (30-Day) ChV 

y = -0.5981x - 0.7616

R2

 = 0.7369

n = 40

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

Page 133 of 148
1,2-di(OH) groups (e.g, catechol) 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. A test duration of more than 30 days may result in 

a lower chronic toxicity; at 60 days the toxicity will be 20x lower than predicted by this SAR for phenols 

with a log Kow of 1.5 and 4x lower for phenols with a log Kow of 5.3. For an exposure of 60 days, a 

separate SAR has been developed. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (30 

Day) ChV 

(mg/L)

Log Fish (30 

Day) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish (30 Day) ChV)

108-95-2 Phenol 94 1.5 1.5 1.46 1.4 -1.83 Hansch & Leo, 1985 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 2.56 -1.56 Hansch & Leo, 1985 US EPA, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 2.56 -1.56 Hansch & Leo, 1985 Holcomb, 1982

108-95-2 Phenol 94 1.5 1.5 1.46 2.87 -1.52 Hansch & Leo, 1985 DUL

51-28-5 2,4-Dinitro-phenol 184 1.8 1.7 1.67 0.272 -2.83 Hansch, C. et al., 1995 DUL

51-28-5 2,4-Dinitro-phenol 184 1.8 1.7 1.67 0.79 -2.37 Hansch, C. et al., 1995 Call et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 8.29 -1.22 Hansch & Leo, 1985 Broderius et al., 2005

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 1.65 -1.93 Hansch & Leo, 1985 DUL

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 3.38 -1.61 Hansch & Leo, 1985 Marking, 1991

106-44-5 p-Cresol 108 2 2.1 1.95 1.86 -1.76 Hansch & Leo, 1985 DUL

534-52-1 4,6-Dinitro-o-cresol 198 2.3 2.3 2.12 0.27 -2.87 Hansch, C. et al., 1995 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 0.491 -2.40 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.41 -1.70 Hansch & Leo, 1985 DUL

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.5 -1.69 Hansch & Leo, 1985 Holcomb, 1982

105-67-9 2,4-Dimethylphenol 122 2.5 2.6 2.3 2.5 -1.69 Hansch & Leo, 1985 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.353 -2.66 Hansch, C. et al., 1995 DUL

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.37 -2.64 Hansch, C. et al., 1995 Holcomb, 1982

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 1.21 -2.15 Pomona, 1987 DUL

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 1.9 -1.95 Pomona, 1987 Broderius et al., 2005

90-43-7 2-Phenylphenol 170 3.1 3.3 3.09 2.33 -1.86 Pomona, 1987 Broderius et al., 2005

87-17-2 Salicylanilide 213 3.3 3.3 3.27 0.0878 -3.38 Hansch & Leo, 1985 DUL

1689-84-5

3,5-Dibromo-4-

hydroxybenzonitrile 277 2.9 3.4 0.504 -2.74 DUL

1689-82-3 p-Phenylazophenol 198 4 3.6 0.645 -2.49 Broderius et al., 2005

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.6 0.03 -3.90 Hansch et al., 1995 Call et al., 1989

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.6 0.0458 -3.72 Hansch et al., 1995 DUL

88-85-7

2-Sec-butyl-4,6-

dinitrophenol (Dinoseb) 240 3.7 3.7 3.56 0.13 -3.27 Hansch, C. et al., 1995 Call et al., 1989

97-23-4

2,2-Methylene-bis-(4-

chlorophenol) 269 4.9 4.3 4.26 0.122 -3.34 Hansch, C. et al., 1995 DUL

CBI CBI 366 MF 4.4 0.25 -3.17 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.024 -4.04 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0244 -4.04 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.04 -3.82 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0404 -3.82 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.049 -3.73 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.057 -3.67 Hansch, C. et al., 1995 Holcomb, 1982

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0636 -3.62 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.089 -3.48 Hansch, C. et al., 1995 Spehar,1985

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.0892 -3.47 Hansch, C. et al., 1995 DUL

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.144 -3.27 Hansch, C. et al., 1995 Hedtke, 1986

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.04 -3.71 Datasheet

70-30-4

2,2-Methylene-bis-(3,4,6-

trichlorophenol) 

(hexachlorophene 407 7.1 6.9 7.54 0.012 -4.53 Hansch, C. et al., 1995 Call et al., 1989

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

108-46-3 Resorcinol 110 0.81 1 0.8 <3.16 <-1.54 Hansch, C. et al., 1995 Degraeve, 1980

108-95-2 Phenol 94 1.5 1.5 1.46 <3.26 <-1.46 Hansch & Leo, 1985 DUL

95-48-7 o-Cresol 108 2 2.1 1.95 <1.33 <-1.91 Hansch & Leo, 1985 DUL

534-52-1 4,6-Dinitro-o-cresol 198 2.3 2.3 2.12 <0.183 <-3.03 Hansch, C. et al., 1995 DUL

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 <0.0788 <-3.4 Hansch, C. et al., 1995 Saarikoski & Viluksela, 1982

1689-82-3 4-Phenyl azo phenol 198 4 3.6 <0.219 <-2.96

Veith GD & Broderius SJ, 1987/ 

DUL

70-30-4

2,2-Methylene-bis-(3,4,6-

trichlorophenol) 

(hexachlorophene 407 7.1 6.9 7.54 <0.00289 <-5.15 Hansch, C. et al., 1995 DUL

* indicates no effects at saturation

Page 134 of 148
References: 

Broderius et al.. 2005. Toxicity of mixtures to the fathead minnow. Environ. Toxicol. Chem. 24: p.3121 

Call DJ, Poirier SH, Lindberg CA, Harting SL, Markee TP, Brooke LT, Zarvan N, Northcott CE. 1989. 

Toxicity of selected uncoupling and Acetylcholinesterase-inhibiting pesticides to the Fathead minnow 

(Pimephales promelas). Proc. Natl. Res. Conf., Virginia Polytechnic Inst. and State Univ., Blacksburg, 

VA:317-336. 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

Hedtke SF, West CW, Allen KN, Norberg-King TJ, and Mount DI. 1986. Toxicity of pentachlorophenol to 

aquatic organisms under naturally varying and controlled conditions. Environ. Toxicol. Chem. 5:531-542. 

Holcomb GW, Phipps GL, and Fiandt JT. 1982. Effects of phenol, 2,4-dimethylphenol, 2,4-dichlorophenol, 

and pentachlorophenol on embryo, larval, and early-juvenile fathead minnows (Pimephales promelas). 

Arch. Environ.Contam. Toxicol. 11:73-78. 

Marking LL, Howe GE, and Bills TD. 1991. Temperature and pH effects on acute and chronic toxicity of 

four chemicals to amphipods (Gammarus pseudolimnaeus) and rainbow trout (Oncorhynchus mykiss). 

EPA/600/X-90/286. Gulf Breeze, FL: Environmental Research Laboratory, Office of Research and 

Development, United States Environmental Protection Agency. August. 

Saarikoski J and Viluksela M. 1982. Relation between physiochemical properties of phenol and their 

toxicity and accumulation in fish. Ecotoxicology and Environmental Safety 6:501-512. 

United States Environmental Protection Agency (DUL). 1992. Aquatic toxicity database. Duluth, MN: 

USEPA, ERL - Duluth. 

Spehar RL, Nelson HP, Swanson MJ, and Renos JW. 1985. Pentachlorophenol toxicity amphipods and 

fathead minnows at different test pH values. Environ. Toxicol. Chem. 4:389-397. 

United States Environmental Protection Agency (USEPA1). 1980. Ambient Water Quality Criteria for 

Phenol. EPA-440-5-80-066. Washington, DC: Criteria and Standards Division, Office of Water 

Regulations and Standards, USEPA. 

United States Environmental Protection Agency (USEPA2). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, MN 

(ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. EPA, 

Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Veith GD and Broderius SJ. 1987. Structure-toxicity relationships for industrial chemicals causing type (II) 

narcosis syndrome. IN: Kaiser KLE (ed.). QSAR in Environmental Toxicology - II. New York: D. Reidel 

Publishing Company. pp. 385-391. 

Page 135 of 148
SAR Phenols 12/2007

FISH 60-d ChV 

ESTIMATED TOXICITY: 

The fish 60-d chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = 0.0077 (log Kow) - 4.5107 

The ChV is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 0.0145. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (60-Day) ChV

y = 0.0x - 4.5107

R2

 = 0.0145

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g, catechol) 

Page 136 of 148
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. A test duration of more or less then 60-days may 

results in greater then or less then estimated toxicity. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (60-d) 

ChV (mg/L)

Log Fish (60-

d) ChV 

(mmol/L) Reference (Meas. Kow) Reference (Fish (60-d) ChV)

88-85-7

2-Sec-butyl-4,6-

dinitrophenol 240 3.7 3.7 3.6 0.00791 -4.48 Hansch et al., 1995 DUL

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.0061 -4.53 8(e)-9765

140-66-9

4-(1,1,3,3-

Tetramethylbutyl)-phenol 206 5.2 5.3 0.008 -4.41 U.S. EPA, 1984

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

108-95-2 Phenol 94 1.5 1.5 1.46 <0.2 <-2.67 Hansch & Leo, 1985 Degraeve, 1980

* indicates no effects at saturation

References: 

DeGraeve GM, Geiger DL, Meyer JS, Bergman HL. 1980. Acute and embryo-larval toxicity of phenolic 

compounds to aquatic biota. Arch. Environ. Contam. Toxicol. 9:557-568. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 1990. Summary of structure-activity data files: 

University of Wisconsin-Superior (UWS) and ORD Environmental Research Laboratory, Duluth, MN 

(ERL-D) research team. Computer printout from Environmental Effects Branch, HERD, U.S. EPA, 

Washington, DC. [DUL] 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

 

Page 137 of 148
SAR Phenols 12/2007

DAPHNID 21-d ChV 

ESTIMATED TOXICITY: 

The daphnid chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.5674 (log Kow) - 0.8674 

The ChV is in millimoles per liter (mM/L); N = 14; and the Coefficient of Determination (R2

) = 0.7016. To 

convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Daphnia ChV

y = -0.5674x - 0.8674

R2

 = 0.7016

n = 14

-6.00

-4.00

-2.00

0.00

2.00

4.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

3,5-Dimethoxyphenol has an excess toxicity of 18x that predicted by this SAR. 

Page 138 of 148
If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Daphnia 

ChV (mg/L)

Log Daphnia 

ChV (mmol/L) Reference (Meas. Kow) Reference (Daphnia ChV)

108-95-2 Phenol 94 1.5 1.5 1.46 4.9 -1.28 Hansch & Leo, 1985 Oris et al., 1991

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 0.32 -2.68 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 1.8 -1.89 Hansch & Leo, 1985 Kuhn, R. et al., 1989

106-44-5 4-Methylphenol 108 2 2.1 1.94 1.4 -1.89 Hansch & Leo, 1985 Kuhn, R. et al., 1989

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 0.5 -2.41 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 0.84 -2.19 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 1.5 -2.06 Hansch et al., 1995 Kuhn, R. et al., 1989

12167-20-3 2-Nitro-para-cresol 153 2.4 2.5 2.37 3.2 -1.68 Hansch et al., 1995 Kuhn, R. et al., 1989

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 1.8 -1.90 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 0.29 -2.75 Hansch, C. et al., 1995 Kuhn, R. et al., 1989

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 0.16 -2.93 Sangster,1993 Kuhn, R. et al., 1989

CBI CBI 366 MF 4.4 0.13 -3.45 P94-____

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.02 -4.12 Hansch, C. et al., 1995 Stephenson, 1991

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 0.086 -3.38 U.S. EPA, 1984

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 <0.01 <-4.42 Hansch, C. et al., 1995 Stephenson, 1991

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 <0.037 <-3.75 8(e)-9766

* indicates no effects at saturation

References: 

Kuhn R, Pattard M, Pernak, K-D, and Winter A. 1989. Results of the harmful effects of water pollutants to 

Daphnia magna in the 21 day reproduction test. Water Res. 23:501-510. 

Oris JT, Winner RW, and Moore MV. 1991. A four-day survival and reproduction toxicity test for 

Ceriodaphnia dubia. Environ. Toxicol. Chem. 10:217-224. 

Stephenson GL, Kaushik NK, Solomon KR. 1991 Acute toxicity of pure pentachlorophenol and a technical 

formulation to three species of Daphnia. Arch. Environ. Contam. Toxicol. 20(1):73-80. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from data 

submitted under the “Toxic Substance Control Act” (TSCA). Public Law 94-469, 90 Stat. 2003, October 

11, 1976. Washington DC: OPPT, USEPA, 1400 Pennsylvania Ave., N.W. 

Page 139 of 148
SAR Phenols 12/2007

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

The green algae chronic values (ChV) used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6144 (log Kow) + 0.2819 

The ChV is in millimoles per liter (mM/L); N = 19 + 4; and the Coefficient of Determination (R2

) = 0.6711. 

To convert the ChV from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Algal ChV

y = -0.6144x + 0.2819

R2

 = 0.6711

n = 19 + 4

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Algal ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR: 

1,2-di(OH) groups (e.g., catechol) 

If the log Kow value is greater than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Page 140 of 148
Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Algal ChV 

(mg/L)

Log Algal 

ChV (mmol/L) Reference (Meas. Kow) Reference (Algal ChV)

500-99-2 3,5-Dimethoxyphenol 154 1.6 1.7 1.64 40 -0.59 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 212 1.6 1.7 1.2 50 -0.63 HPLC P98-____

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 2.1 -1.82 Hansch & Leo, 1985 Kuhn & Pattard, 1990

106-44-5 p-Cresol 108 2 2.1 1.95 2.3 -1.67 Hansch & Leo, 1985 Kuhn & Pattard, 1990

95-48-7 o-Cresol 108 2 2.1 1.95 11 -0.99 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 34 -0.50 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 36 -0.48 Hansch & Leo, 1985 Sloof,1983

95-48-7 o-Cresol 108 2 2.1 1.95 65 -0.22 Hansch & Leo, 1985 Sloof,1983

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 3 -1.63 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

95-57-8 2-Chlorophenol 129 2.2 2.2 2.15 24 -0.73 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

CBI CBI 120 2.2 2.4 1.79 -1.83 L96-____

95-56-7 2-Bromophenol 173 2.4 2.4 2.35 28 -0.79 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

12167-20-3 Nitrocresol 153 2.4 2.5 2.37 6.3 -1.39 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

59-50-7 4-Chloro-3-methylphenol 143 3 2.7 3.1 5.2 -1.44 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 2.4 -1.83 Hansch, C. et al., 1995 Kuhn & Pattard, 1990

527-60-6 2,4,6-Trimethylphenol 136 3 3.2 2.73 5.8 -1.37 Sangster,1993 Kuhn & Pattard, 1990

CBI CBI 207 3.8 3.7 6.4 -1.51 P91-____

CBI CBI 366 MF 4.4 0.7 -2.72 P94-____

CBI CBI 277 6.4 6.3 0.07 -3.60 P01-____

SAR Data Not Included in Regression Equation:

CBI CBI 355 4.5 3.8

4.5 @ pH 

6.3 * Unknown P92-____

CBI CBI 355 4.5 3.8 7.3; >4.3 * HPLC; shake flask P01-____

CBI CBI 426 7.2 6.4 * P94-____

CBI CBI 531 7.9 8.9 *7.2 *-1.868 P95-____

Data Not Included in SAR:

140-66-9 4-(Tert-octyl) phenol 206 5.2 5.3 <0.86 <-2.38 US EPA, 1984

* indicates no effects at saturation

References: 

Kuhn R and Pattard M. 1990. Results of the harmful effects of water pollutants to green algae 

(Scenedesmus subspicatus) in the cell multiplication inhibition test. Water Res. 24:31-38 

Slooff W, Canton JH, and Hermens JLM. 1983. Comparison of the susceptibility of 22 freshwater species 

to 15 chemical compounds. I.(Sub) Acute toxicity tests. Aquatic Toxicology 4; 113-128. 

United States Environmental Protection Agency (USEPA). 1984. Dynamic 14-day acute toxicity of 

octylphenol to rainbow trout (Salmo gairdneri). TSCA Section 4(d). Document No. 40-8462075. 

Washington, DC: OTS Public Files, USEPA. Fiche No. 0507489 (2). 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Page 141 of 148
SAR Phenols 12/2007

FISH (SW) 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish (sw) 96-h LC50 values used to develop this SAR were measured and the octanol water partition 

coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The SAR 

equation used to estimate toxicity is: 

Log 96-h LC50 (mmol/L) = -0.9959 (log Kow) + 1.0316 

The LC50 is in millimoles per liter (mM/L); N = 5 + 2; and the Coefficient of Determination (R2

) = 0.8224. 

To convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Fish (SW) 96-h LC50

y = -0.9959x + 1.0316

R2

 = 0.8224

n = 5 + 2

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Fish (SW) 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

Phenols which contain the following groups may have excess toxicity compared with the values predicted 

by this SAR:

1,2-di(OH) groups (e.g., catechol) 

Page 142 of 148
If the log Kow value is greater than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Page 143 of 148
Data: 

CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish (SW) 96-h 

LC50)

88-89-1 2,4,6-Trinitrophenol 229 1.6 1.5 1.33 128.838 -0.25 Sangster, 1994 Zaroogian et al., 1985

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 26.507 -0.72 Hansch & Leo, 1985 Zaroogian et al., 1985

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 5.359 -1.38 Hansch, C. et al., 1995 Zaroogian et al., 1985

CBI CBI 163 3.3 2.8 3.62 0.87 -2.27 Hansch, C. et al., 1995 CBI

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 1.681 -2.07 Hansch, C. et al., 1995 Zaroogian et al., 1985

SAR Data Not Included in Regression Equation:

104-40-5 Nonylphenol 220 6.2 6 5.76 *70 *-0.5 Itokawa et al., 1989 Lussier, SM et al., 2000

104-40-5 Nonylphenol 220 6.2 6 5.76 *142 *-0.19 Itokawa et al., 1989 Lussier, SM et al., 2000

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Lussier SM, Champlin D, LiVolsi J, Poucher S, and Pruell RJ. Acute toxicity of para-nonylphenol to 

saltwater animals. Environmental toxicology and chemistry, Vol. 19, No. 3, pp. 617-621. 

U.S. Environmental Protection Agency (USEPA). 2006. Database of environmental toxicity data from 

Premanufacture Notifications (PMN). Washington DC: Risk Assessment Division (RAD), OPPT, USEPA, 

1400 Pennsylvania Ave., N.W. (Unpublished test data.) 

Zarogian G, Heltshe JF, and Johnson M. 1985. Estimation of toxicity to marine species with structure 

activity models developed to estimate toxicity to freshwater fish. Aquatic Toxicology, 6:251-270. 

Page 144 of 148
SAR Phenols 12/2007

EARTHWORM 14-d LC50 (Mortality) 

ESTIMATED TOXICITY: 

The earthworm 14-d-h LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.4089 (log Kow) + 0.7858 

The LC50 is in millimoles per liter (mM/L); N = 3; and the Coefficient of Determination (R2

) = 0.4052. To 

convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Earthworm 14-d LC50

y = -0.4089x + 0.7858

R2

 = 0.4052

n = 3

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Earthworm 14-d LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

Page 145 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

Earthworm 

14-d LC50 

(mg/L)

Log 

Earthworm 14-

d LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Earthworm 14-d 

LC50)

108-95-2 Phenol 94 1.5 1.5 1.46 401 0.63 Hansch & Leo, 1985 Neuhauser et al., 1985

100-02-7 4-Nitrophenol 139 1.9 1.9 1.91 38 -0.56 Hansch & Leo, 1985 Neuhauser et al., 1985

88-06-2 2,4,6-Trichlorophenol 197 3.4 3.5 3.69 58 -0.53 Hansch, C. et al., 1995 Neuhauser et al., 1985

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 

Neuhauser, E.F., Loehr, R.C., Malecki, M.R., Milligan, D.L. and Durkin, P.R. 1985. The toxicity of selected 

organic chemicals to the earthworm Eisenia fetida. Journal of Environmental Quality 14: 383-388. 

Page 146 of 148
SAR Phenols 12/2007

LEMNA GIBBA 7-d EC50 

ESTIMATED TOXICITY: 

The lemna gibba 7-d LC50 values used to develop this SAR were measured and the octanol water 

partition coefficients (Kow) were calculated using the computer program, KOWWIN (Version 1.67). The 

SAR equation used to estimate toxicity is: 

Log 96-h EC50 (mmol/L) = -0.8681 (log Kow) + 0.8303 

The LC50 is in millimoles per liter (mM/L); N = 5; and the Coefficient of Determination (R2

) = 0.8562. To 

convert the LC50 from mM/L to mg/L, multiply by the molecular weight of the compound. 

Maximum Kow: 6.4 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, L.gibba 7-d EC50

y = -0.8681x + 0.8303

R2

 = 0.8562

n = 5

-6.00

-4.00

-2.00

0.00

2.00

4.00

6.00

-3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0

Log Kow (EPI)

Log Daphnia ChV (mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols. 

Limitations: 

If the log Kow value is greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

Data: 

Page 147 of 148
CAS No. Chemical Name M.W.

log 

Kow 

(CLogP)

log 

Kow 

(EPI )

log Kow 

(M)

L.gibba 7-d 

EC50 

(mg/L)

Log L.gibba 7-

d EC50 

(mmol/L) Reference (Meas. Kow) Reference (L.gibba 7-d EC50)

108-95-2 Phenol 94 1.5 1.5 1.46 50.82 -0.27 Hansch & Leo, 1985 Sharma et al., 1997

106-48-9 4-Chlorophenol 129 2.5 2.2 2.39 23.5 -0.74 Hansch, C. et al., 1995 Sharma et al., 1997

120-83-2 2,4-Dichlorophenol 163 3 2.8 3.06 1.4995 -2.04 Hansch, C. et al., 1995 Sharma et al., 1997

95-95-4 2,4,5-Trichlorophenol 197 3.6 3.5 3.72 0.4146 -2.68 Hansch, C. et al., 1995 Sharma et al., 1997

58-90-2 2,4,5,6-Tetrachlorophenol 232 3.8 4.1 4.45 0.2783 -2.92 Hansch, C. et al., 1995 Sharma et al., 1997

87-86-5 Pentachlorophenol 266 4.3 4.7 5.12 0.5326 -2.70 Hansch, C. et al., 1995 Sharma et al., 1997

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

 

References: 

Sharma HA, Barber JT, Ensley HE, and Polito MA. 1997. A comparison of the toxicity and metabolism of 

phenol and chlorinated phenols by Lemna gibba, with special reference to 2,4,5-Trichlorophenol. 

Environmental Toxicology and Chemistry, Vol. 16, No. 2, pp. 346-350. 

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