SAR Categories in Support of SNURs for 

25 Chemical Substances 

EPA Docket: EPA-HQ-OPPT-2009-0922 

July 20, 2010
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SAR Acrylates 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) = -0.2427 (log Kow) - 1.3597 

The LC50 is in millimoles per liter (mM/L); N = 21 + 4; and the Coefficient of Determination (R2

) = 

0.8628. 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: 

Acrylates, Fish 96-h LC50

y = -0.2427x - 1.3597

R2

 = 0.8628

n = 21 + 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 Fish 96-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate the toxicity of acrylates with log Kow values of less than 5.0 

and molecular weights less than 1000. Allyl acrylates are expected to be about 30 times more 

toxic than predicted by this SAR. 

OTHER APPLICATIONS: 

This SAR may be used for polyacrylates with log Kow values less than 5.0 and molecular weights 

less than 1000. 

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)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

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

CBI CBI 626 1.8 -1.2 100 -0.80 P96-____

818-61-1 2-Hydroxyethyl acrylate 116 -0.01 -0.25 -0.21 4.8 -1.38 Hansch & Leo, 1985 DUL

999-61-1 2-Hydroxypropyl acrylate 130 0.3 0.17 0.35 3.26 -1.60 Hansch & Leo, 1985 U.S. EPA, 1991

999-61-1 2-Hydroxypropyl acrylate 130 0.3 0.17 0.35 3.61 -1.56 Hansch & Leo, 1985 DUL

999-61-1 2-Hydroxypropyl acrylate 130 0.3 0.17 0.35 3.1 -1.62 Hansch & Leo, 1985 DUL

CBI CBI 186 1.1 0.53 1.71 6.6 -1.45 P04-____

CBI CBI 144 0.83 0.66 4.2 -1.54 P87-____

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 3.4 -1.40 Hansch C. et al., 1995 Datasheet

140-88-5 Ethyl acrylate 100 1.3 1.2 1.32 2.5 -1.60 Hansch & Leo, 1985 DUL

106-63-8 Isobutyl acrylate 128 2.3 2.1 2.22 2.09 -1.79 Hansch & Leo, 1985 DUL

106-63-8 Isobutyl acrylate 128 2.3 2.1 2.22 2.11 -1.78 Hansch & Leo, 1985 DUL

CBI CBI 258 3.5 2.8 2.3 -2.05 P99-____

3066-71-5 Cyclohexyl acrylate 154 2.8 3 1.48 -2.02 DUL

2499-95-8 Hexyl acrylate 156 3.2 3.4 1.09 -2.16 DUL

2499-95-8 Hexyl acrylate 156 3.2 3.4 1.14 -2.14 DUL

CBI CBI 172 4 4.2 2.12 @ 25 2.4 -1.86 CBI CBI

105-75-9 Dibutyl fumerate 228 4 4.2 0.76 -2.48 DUL

105-75-9 Dibutyl fumerate 228 4 4.2 0.64 -2.55 DUL

105-75-9 Dibutyl fumerate 228 4 4.2 0.469 -2.69 DUL

105-75-9 Dibutyl fumerate 228 4 4.2 0.684 -2.52 DUL

CBI CBI 805 MF 4.3 4.5 -2.25 P00-____

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

2156-97-0 Lauryl acrylate 240 6.6 6.13 * DUL

90035-08-8

4-Hydroxy-3-[1,2,3,4-

Tetrahydro-3-[4-(4-

trifluoromethylbenzyloxy)p

henyl]-1-napthyl]coumarin 543 9 8.6 0.07 -3.89 8(e)-15112

90035-08-8

4-Hydroxy-3-[1,2,3,4-

Tetrahydro-3-[4-(4-

trifluoromethylbenzyloxy)p

henyl]-1-napthyl]coumarin 543 9 8.6 0.1 -3.73 8(e)-15112

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

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] 

Nabholz JV and Platz RD. 1987. Environmental effects of acrylates and methacrylates. I. 

Category Program Support Document - Generic SNUR and II. Generic Environmental Hazard 

Assessment (Addendum to Standard Review of PMN __-___ / ___ ). Washington, DC: 

Environmental Effects Branch, Health and Environmental Review Division (TS-796), Office of 

Toxic Substances, United States Environmental Protection Agency 20460-0001. 

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. 
SAR Acrylates 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) = -0.3226 (log Kow) - 0.773 

The LC50 is in millimoles per liter (mM/L); N = 7 + 3; and the Coefficient of Determination (R2

) = 

0.7028. To convert the EC50 from mM/L to mg/L, multiply by the molecular weight of the 

compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Acrylates, Daphnia 48-h LC50

y = -0.3226x - 0.773

R2

 = 0.7028

n = 7 + 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 Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for acrylates with log Kow values less than 5.0 and 

molecular weights less than 1000. 

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)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 626 1.8 -1.2 240 -0.42 P96-____

CBI CBI 144 0.83 0.66 59 -0.39 P87-____

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 2.6 -1.52 Hansch C. et al., 1995 Drottar, 1995

CBI CBI 258 3.5 2.8 3 -1.93 P99-____

29590-42-9 Isooctyl acrylate 184 4.4 4.1 1.2 -2.19 Beach, 1990

5888-33-5 Isobornyl acrylate 208 4.1 4.2 0.99 -2.32 8(e)-13952

CBI CBI 805 MF 4.3 38 -1.33 P00-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

CBI CBI 571 4.7 5.4 4.3 * Unknown L00-____

90035-08-8

4-Hydroxy-3-[1,2,3,4-

Tetrahydro-3-[4-(4-

trifluoromethylbenzyloxy)p

henyl]-1-napthyl]coumarin 543 9 8.6 0.3 -3.26 8(e)-15112

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Beach SA. 1990. Acute toxicity of isooctyl acrylate to Daphnia magna. St. Paul, MN: #M 

Environmental Laboratory, 3M Company; Toxicity Test Report. 

Drottar K.R., Swigert J.P.. 1995. Methyl acrylate: A 48-hour flow-through acute toxicity test with 

the cladoceran (Daphnia magna). Final Report. Wildlife International. BAAM. Washington D.C. 

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. 
SAR Acrylates 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) = -0.1145 (log Kow) - 1.8295 

The EC50 is in millimoles per liter (mM/L); N = 6 + 1; and the Coefficient of Determination (R2

) = 

0.1463. 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: 

Acrylates, Algal 96-h EC50

y = -0.1145x - 1.8295

R2

 = 0.1463

n = 6 + 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 acrylates with log Kow values less than 6.4 and 

molecular weights less than 1000. 

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)

Algal 96-h 

EC50 

(mg/L)

Log Algal 96-

h EC50 

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

CBI CBI 626 1.8 -1.2 2.6 -2.38 P96-____

CBI CBI 144 0.83 0.66 2.5 -1.76 P87-____

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 4.8 -1.25 Hansch C. et al., 1995 Thompson, 1995

CBI CBI 258 3.5 2.8 0.45 -2.76 P99-____

CBI CBI 374 1.6 4.3 18.5 -1.31 P83-____

CBI CBI 805 MF 4.3 8.5 -1.98 P00-____

Kow Limit 6.4 6.4 -3.43 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Thompson S.G., Swigert J.P.. 1995. Methyl acrylate: a 96-hour toxicity test with the freshwater 

alga (Selenastrum capricormutum). Final report Wildlife International. BAAM, Washington D.C. 

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. 
SAR Acrylates 11/2007 

FISH 30-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) = -0.4834 (log Kow) - 2.2111 

The ChV is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of Determination (R2

) = 

0.9766. 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: 

Acrylates, Fish ChV

y = -0.4834x - 2.2111

R2

 = 0.9766

n = 2 + 1

-7

-5

-3

-1

1

3

5

-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 acrylates with log Kow values less than 8.0 and 

molecular weights less than 1000. 

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)

105-75-9 Dibutyl fumerate 228 4 4.2 0.0297 -3.885178398 DUL

818-61-1 2-Hydroxyethyl acrylate 116 -0.006 -0.25 -0.21 0.646 -2.254225471 Hansch & Leo, 1985 DUL

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: 

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] 
SAR Acrylates 11/2007 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acrylates daphnid chronic value (ChV) SAR. Predictions 

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

daphnid SAR for acrylates. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4896 (log Kow) - 1.773 

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: 

Acrylates, Daphnia ChV

y = -0.4896x - 1.773

n = 0 + 2

-8

-6

-4

-2

0

2

4

-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 acrylates. 

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)

Daphnia 

ChV (mg/L)

Log Daphnia 

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

0 0 -1.77 1/10 D48 Acrylates SAR

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Acrylates 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) = -0.1958 (log Kow) - 2.2582 

The ChV is in millimoles per liter (mM/L); N = 4 + 1; and the Coefficient of Determination (R2

) = 

0.4209. 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: 

Acrylates, Algal ChV

y = -0.1958x - 2.2582

n = 4 + 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 ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for acrylates. 

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)

Algal ChV 

(mg/L)

Log Algal 

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

CBI CBI 626 1.8 -1.2 1.1 -2.76 P96-____

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 1.9 -1.66 Hansch C. et al., 1995 Thompson, 1995

CBI CBI 258 3.5 2.8 0.14 -3.27 P99-____

CBI CBI 805 MF 4.3 6.4 -2.10 P00-____

Kow Limit 8 8 -4.38 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Thompson S.G., Swigert J.P.. 1995. Methyl acrylate: a 96-hour toxicity test with the freshwater 

alga (Selenastrum capricormutum). Final report Wildlife International. BAAM, Washington D.C. 

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.)
SAR Acrylates 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) = -0.1913 (log Kow) - 1.7534 

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 compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Acrylates, Fish (SW) 96-h LC50

y = -0.1913x - 1.7534

n = 1 + 1

-6

-4

-2

0

2

4

6

-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 acrylates. 

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)

Fish (SW) 

96-h LC50 

(mg/L)

Log Fish 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Fish SW 96-h 

LC50)

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 1.1 -1.89 Hansch C. et al., 1995 Drottar, 1995

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Drottar K.R., Swigert J.P.. 1995. Methyl acrylate: A 96-hour flow-through acute toxicity test with 

the sheepshead minnow (Cyprinodon variegatus). Final Report. Wildlife International. BAAM. 

Washington D.C. 
SAR Acrylates 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) = -0.4168 (log Kow) - 1.4261 

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 compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Acrylates, Mysid (SW) 96-h LC50

y = -0.4168x - 1.4261

n = 1 + 1

-6

-4

-2

0

2

4

6

-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) 96-h LC50 (mmol/

APPLICATION: 

This SAR may be used to estimate toxicity for acrylates. 

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) 

96-h LC50 

(mg/L)

Log Mysid 

(SW) 96-h 

LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Mysid SW 96-h 

LC50)

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 1.6 -1.730378469 Hansch C. et al., 1995 Drottar, 1996

Kow Limit 5 5 -3.51 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Drottar K.R., Swigert J.P.. 1996. Methyl acrylate: A 96-hour flow-through acute toxicity test with 

the saltwater mysid (Mysidopsis bahia). Final Report. Wildlife International. BAAM. Washington 

D.C. 
SAR Acrylates 11/2007 

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acrylates saltwater fish chronic value (ChV) SAR. 

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

the acute fish (SW) SAR for acrylates. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.2527 (log Kow) - 2.7087 

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: 

Acrylates, Fish (SW) ChV

y = -0.2527x - 2.7087

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 acrylates. 

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 (Fish SW ChV)

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 0.11 -2.89 Hansch C. et al., 1995 ACR10; Drottar, 1995

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: 
SAR Acrylates 11/2007 

MYSID SHRIMP (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the acrylates mysid shrimp (SW) chronic value (ChV) SAR. 

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

the Mysid Shrimp (SW) 96-h LC50 SAR for acrylates. The SAR equation used to estimate 

toxicity is: 

Log ChV (mmol/L) = -0.8748 (log Kow) - 2.0918 

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: 

Acrylates, Mysid (SW) ChV

y = -0.8748x - 2.0918

n = 0 + 2

-9.50

-7.50

-5.50

-3.50

-1.50

0.50

2.50

-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 acrylates. 

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)

Mysid (SW) 

ChV (mg/L)

Log Mysid 

(SW) ChV 

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

96-33-3 Methyl acrylate 86 0.75 0.73 0.8,0.739 0.16 -2.73 Hansch C. et al., 1995 ACR10; Drottar, 1985

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: 
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: 

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-____
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-____
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. 
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: 
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. 
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.] 
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: 
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. 
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.] 
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: 
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.
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: 
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.
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: 
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.
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: 
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.) 
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: 
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.) 
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: 
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.) 
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: 
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:
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: 
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
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: 
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.) 
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: 
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.) 
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: 
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.) 
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: 
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: 
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: 
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.) 
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: 
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.) 

SAR Epoxides, Poly 8/3/2006 

FISH 96-h LC50 (Mortality) 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR fish acute (96-hour) toxicity 

endpoint. Predictions for this endpoint are based on the polyepoxides SAR for the 

freshwater fish 14-d LC50 endpoint. The SAR equation used to estimate toxicity is: 

Log 14-d LC50 (mmol/L) = -0.3487 (log Kow) - 1.3539 

The LC50 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: 5 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Poly, Fish 96-h LC50

F14-d Polyepoxides SAR 

Equation

y = -0.3487x - 1.3539

-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 polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 5, 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. log Kow) Reference (Fish 96-h LC50)

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

000000-00-0

Diglycidyl ether of 

bisphenol A 340 3.1 3.8 5.3 * * - Bailey and Rhinehart, 1976

CBI CBI 334 4.2 5.1 * * P01-____

CBI CBI 368 4.9 5.5 *1.18 *-2.49 L96-____; P88-____; F48

CBI CBI 609 7.1 7.7 * * P91-____ precursor

Data Not Included in SAR:

000000-00-0 1,3,5-Triazine-2,4,6(1H,3H,5 297 MF 1.2 0.457 >77 >-0.59 L00129 8e-11501; inequality

* indicates no effects at saturation

REFERENCES: 

Bailey, R.E. and W.L. Rhinehart. 1976. Evaluation of D.E.R. 331, diglycidyl ether of 

bisphenol-A, in the aquatic environment. R&D Report D0004653. Midland, MI: The Dow 

Chemical Company. 

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.) 
SAR Epoxides, Poly 8/3/2006 

FISH 14-day LC50 (Mortality) 

ESTIMATED TOXICITY: 

The fish 14-day 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) = -0.3487 (log Kow) - 1.3539 

The LC50 is in millimoles per liter (mM/L); N = 2 + 1; and the Coefficient of 

Determination (R2

) = 0.87. 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: 

Epoxides, Poly, Fish 14-d LC50

y = -0.3487x - 1.3539

R2

 = 0.87

n = 2 + 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 polyepoxides. 

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. log Kow) Reference (Fish 14-d LC50)

1464-53-5 1,3-Butadiene diepoxide 86 -1.8 -0.58 -0.28 2.66 -1.51 Deneer et al., 1988 Deneer et al., 1988

2426-07-5 1,2,7,8-Diepoxyoctane 142 -0.2 1.4 6.64 -1.33 Deneer et al., 1988

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: 

Deneer, J.W., Sinnige, T.L., Seinen, W., and J.L.M. Hermens. 1988. A quantitative 

structure-activity relationship for the acute toxicity of some epoxy compounds to the 

guppy. Aquatic Toxicology. 13: 195-204. 
SAR Epoxides, Poly 8/3/2006 

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 (mmol/L) = -0.5144 (log Kow) - 0.1579 

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

Determination (R2

) = 0.999. 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: 

Epoxides, Poly, Daphnia 48-h LC50

y = -0.5144x - 0.1579

R2

 = 0.999

n = 2 + 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 Daphnia 48-h LC50 (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

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)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. log Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 297 MF 1.2 0.457 46 -0.81 L-00-____ L-00-____

CBI CBI 297 MF 1.2 0.457 54 -0.74 L-00-____ L-00-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

000000-00-0

Diglycidyl ether of 

bisphenol A 340 3.1 3.8 5.3 * * - Bailey and Rhinehart, 1976

CBI CBI 334 4.2 5.1 * * P01-____

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 

Bailey, R.E. and W.L. Rhinehart. 1976. Evaluation of D.E.R. 331, diglycidyl ether of 

bisphenol-A, in the aquatic environment. R&D Report D0004653. Midland, MI: The Dow 

Chemical Company. 

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.) 
SAR Epoxides, Poly 7/2008 

GREEN ALGAE 96-h EC50 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR green algae toxicity 

endpoint. Predictions for this endpoint are based on the green algae SAR for monoepoxides. The determined equation used to estimate toxicity is: 

Log 48-h EC50 (mmol/L) = -0.6934 (log Kow) + 0.7712 

The LC50 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: 6.4 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, Mono, Algal 96-h EC50

y = -0.6934x + 0.7712

R2

 = 0.9458

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 EC5

0

(mmol/L)

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the LC50 

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

REFERENCES: 
SAR Epoxides, Poly 8/3/2006 

FISH ChV 

ESTIMATED TOXICITY: 

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

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

based on the acute 14-day fish SAR for polyepoxides. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.4895 (log Kow) – 2.3539 

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: 

Epoxides, Poly, Fish ChV

y = -0.4895x - 2.3539

n = 0 + 2

-8.00

-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 Fish ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 8, 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 ChV 

(mg/L)

Log Fish ChV 

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

1/10 F14-d SAR 0 0 -2.35 1/10 F14-d Polyepoxide 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: 
SAR Epoxides, Poly 8/3/2006 

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides daphnid chronic value (ChV) 

SAR. Predictions for this endpoint were estimated using the acute-to-chronic ratio and 

were based on the acute daphnid SAR for polyepoxides. The SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.5665 (log Kow) - 1.1579 

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: 

Epoxides, Poly, Daphnia ChV

y = -0.5665x - 1.1579

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 Daphnia ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

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)

Daphnia 

ChV (mg/L)

Log Daphnia 

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

1/10 D48 Epoxides, poly 0 0 -1.16 D48 Epoxides, poly

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

REFERENCES: 
SAR Epoxides, Poly 7/2008 

GREEN ALGAE ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the polyepoxides SAR green algae toxicity 

endpoint. Predictions for this endpoint are based on the green algae SAR for monoepoxides. The determined equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.6111 (log Kow) + 0.5084 

The LC50 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: 8.0 

Maximum MW: 1000 

GRAPH: 

SAR for: 

Epoxides, mono, Algal ChV

y = -0.6111x + 0.5084

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 Algal ChV (mmol/

L

APPLICATION: 

This SAR may be used to estimate toxicity for polyepoxides. 

LIMITATIONS: 

If the log Kow value is greater than 6.4, or if the compound is solid and the LC50 

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

REFERENCES: 

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. 
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)

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)
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
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. 

 
 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. 
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. 
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. 
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)
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. 
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. 
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. 
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. 
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.
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. 
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.)
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: 
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.) 
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: 
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. 
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. 
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. 
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: 
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: 
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: 
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. 
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. 
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. 
SAR Phenols, Poly 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) = -0.585 (log Kow) + 0.1437 

The LC50 is in millimoles per liter (mM/L); N = 12 + 12; and the Coefficient of Determination (R2

) = 

0.7274. 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, Poly, Fish 96-h LC50

y = -0.585x + 0.1437

R2

 = 0.7274

n = 12 + 12

-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, poly. 

Limitations: 

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)

1965-09-9

4,4'-Dihydroxydiphenyl 

Ether 202 3.1 3.1 5.22 -1.59 DUL

1965-09-9

4,4'-Dihydroxydiphenyl 

Ether 202 3.1 3.1 6.39 -1.50 DUL

80-05-7 Bisphenol A 228 3.7 3.6 3.32 4.6 -1.70 Hansch & Leo, 1985 Alexander et al., 1988

80-05-7 Bisphenol A 228 3.7 3.6 3.32 4.7 -1.69 Hansch & Leo, 1985 Alexander et al., 1988

CBI CBI 322 3.4 3.6 1.5 -2.33 P89-____

97-23-4

2,2'-Methylene bis(4-

chlorophenol) 269 4.3 4.3 4.26 0.31 -2.94 Hansch & Leo, 1985 DUL

CBI CBI 246 4.4 4.4

4.41 @ 

23C, pH 

6.4) 0.91 -2.43 P88-____

CBI CBI 270 5.1 5 0.54 -2.70 8(e)-____

NK

3-(2H-Benzotriazol-2-yl)-

1',1',1'-tris(4-

hydroxyphenyl)ethane 423 6.6 5.3 0.16 -3.42 8(e)-13307

NK

3-(2H-Benzotriazol-2-yl)-

1',1',1'-tris(4-

hydroxyphenyl)ethane 423 6.6 5.3 0.35 -3.08 8(e)-13307

79-95-8

4,4'-Isopropylidene bis(2,6-

dichlorophenol 366 6 6.2 1.33 -2.44 DUL

70-30-4

2,2'-Methylene bis(3,4,6-

trichlorophenol 407 7.1 6.9 7.54 0.021 -4.29 Hansch, C. et al., 1995 DUL

SAR Data Not Included in Regression Equation:

CBI CBI 485 6.5 5.7

>4.19 @ 

25C, 

pH6.4 * Unknown P98-____

CBI CBI 411 6.8 6.5 3.3 * P92-____

CBI CBI 527 7.4 6.7

>4.23 @ 

18C * P91-____

CBI CBI 425 7.2 7 * P92-____

CBI CBI 544 6.8 7.2 *0.4 *-3.13 8(e)-____

CBI CBI 544 6.8 7.2 *0.51 *-3.03 8(e)-____

CBI CBI 553 8 7.6 1.9 * Unknown P91-____

CBI CBI 630 10 7.6 * P01-____

CBI CBI 635 6.3 8.1 *50 *-1.1 P99-____

CBI CBI 520 11 11 *4.1 *-2.10 P95-____

CBI CBI 658 MF 12 * P87-____

CBI CBI 744 21 21 * P91-____

CBI CBI 806 22 22 >6.6 * HPLC P94-____

Data Not Included in SAR:

80-05-7 Bisphenol A 228 3.7 3.6 3.32 3 to 3.5 -1.88 to -1.81 Hansch & Leo, 1985 Soc. Plastics Ind. Inc., 1984

80-05-7 Bisphenol A 228 3.7 3.6 3.32 4 to 6 -1.76 to -1.58 Hansch & Leo, 1985 Alexander, 1984

* indicates no effects at saturation

 

References: 

Alexander HM. 1984. Bisphenol A biochemical oxygen demand (BOD) and fish toxicity data. Internal 

letter to L.M. Thomka, Dow Chemical Co. TSCA 4(A) submission, Fiche No. OTS0509952, Doc. No. 40-

8486010, U.S. EPA, Washington, DC. 

Alexander HC, Dill DC, Smith LW, Guiney PD, and Dorn P. 1988. Bisphenol A: Acute aquatic toxicity. 

Environ. Toxicol. Chem. 7:19-26. 

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] 

Soc. Plastics Ind., Inc.. 1984. Appendix D. Environmental Effects Of Bisphenol A. TSCA 4(A) submission, 

Fiche No. OTS0509967. Doc. No. 40-8486028, U.S. EPA, OTS, Washington, D.C.. 
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. 
SAR Phenols, Poly 12/2007

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) = -0.7683 (log Kow) + 1.1595 

The LC50 is in millimoles per liter (mM/L); N = 5 + 8; and the Coefficient of Determination (R2

) = 0.8648. 

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

Maximum Kow: 5.5 

Maximum MW: 1000 

Graph: 

SAR for: 

Phenols, Poly, Daphnia 48-h LC50

y = -0.7683x + 1.1595

R2

 = 0.8648

n = 5 + 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 Daphnia 48-h LC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols, poly. 

Limitations: 

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: 
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)

80-05-7 Bisphenol A 228 3.7 3.6 3.32 3.9 -1.77 Hansch & Leo, 1985 Soc. Plastics Ind. Inc., 1984

80-05-7 Bisphenol A 228 3.7 3.6 3.32 10.2 -1.35 Hansch & Leo, 1985 Alexander et al., 1988

CBI CBI 322 3.4 3.6 4.78 -1.83 P89-____

CBI CBI 246 4.4 4.4

4.41 @ 

23C, pH 

6.4) 2.56 -1.98 P88-____

NK

3-(2H-Benzotriazol-2-yl)-

1',1',1'-tris(4-

hydroxyphenyl)ethane 423 6.6 5.3 0.4 -3.02 8(e)-13307

SAR Data Not Included in Regression Equation:

70-30-4 Hexachlorophene 407 7.1 6.9 7.54 0.198 -3.31 Hansch, C. et al., 1995 Lilius et al., 1995

70-30-4 Hexachlorophene 407 7.1 6.9 7.54 1.5 -2.43 Hansch, C. et al., 1995 Lilius et al., 1995

CBI CBI 544 6.8 7.2 *0.96 *-2.75 8(e)-_____

CBI CBI 553 8 7.6 1.9 * Unknown P91-____

CBI CBI 630 10 7.6 * P01-____

CBI CBI 635 6.3 8.1 *2.4 *-2.39 P99-____

CBI CBI 520 11 11 *0.94 *-2.74 P95-____

CBI CBI 744 21 21 *0.87 *-2.93 P91-____

Data Not Included in SAR:

CBI CBI 270 5.1 5 >8 >-1.53 8(e)-____

* 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. 

Lilius et al., 1995. Toxicity comparison of D. magna and D. pulex. Env Tox & Chem 14:2085-2088. [24-

hour] 

Soc. Plastics Ind., Inc.. 1984. Appendix D. Environmental Effects Of Bisphenol A. TSCA 4(A) submission, 

Fiche No. OTS0509967. Doc. No. 40-8486028, U.S. EPA, OTS, Washington, D.C.. 

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. 
SAR Phenols, Poly 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) = -0.0887 (log Kow) – 1.8928 

The EC50 is in millimoles per liter (mM/L); N = 7 + 5; and the Coefficient of Determination (R2

) = 0.0076. 

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: 

Phenols, Poly, Algal 96-h EC50

y = -0.0887x - 1.8928

R2

 = 0.0076

n = 7 + 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 96-h EC50 

(mmol/L)

Application: 

This SAR may be used to estimate toxicity for phenols, poly. 

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 (Algal 96-h EC50)

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

80-05-7 Bisphenol A 228 3.7 3.6 3.32 2.73 -1.92 Alexander et al., 1988

80-05-7 Bisphenol A 228 3.7 3.6 3.32 2.5 -1.96 Soc. Plastics Ind. Inc., 1984

CBI CBI 322 3.4 3.6 0.74 -2.64 P89-____

CBI CBI 246 4.4 4.4

4.41 @ 

23C, pH 

6.4) 2.3 -2.03 P88-____

CBI CBI 270 5.1 5 22 -1.09 8(e)-____

CBI CBI 378 5.5 5.3 0.11 -3.54 P95-____

SAR Data Not Included in Regression Equation:

CBI CBI 485 6.5 5.7

>4.19 @ 

25C, 

pH6.4 * Unknown P98-____

CBI CBI 527 7.4 6.7

>4.23 @ 

18C * Unknown P91-____

CBI CBI 630 10 7.6 * P01-____

CBI CBI 635 6.3 8.1 *27 *-1.00 P99-____

CBI CBI 520 11 11 * P95-____

Data Not Included in SAR:

* 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. 

Soc. Plastics Ind., Inc.. 1984. Appendix D. Environmental Effects Of Bisphenol A. TSCA 4(A) submission, 

Fiche No. OTS0509967. Doc. No. 40-8486028, U.S. EPA, OTS, Washington, D.C.. 

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. 
SAR Phenols, Poly 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) = -0.6618 (log Kow) - 0.2069 

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

) = 0.833. 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, Poly, Fish ChV

y = -0.6618x - 0.2069

R2

 = 0.8333

n = 3 + 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, poly. 

 

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)

97-23-4

2,2'-Methylene bis(4-

chlorophenol) 269 4.3 4.3 4.26 0.122 -3.34 Hansch, C. et al., 1995 DUL

CBI CBI 256 5.6 5.2 0.16 -3.20 P90-____/P88-____/P94-____

70-30-4

2,2'-Methylene bis(3,4,6-

trichlorophenol 407 7.1 6.9 7.54 0.00481 -4.93 Hansch, C. et al., 1995 DUL

SAR Data Not Included in Regression Equation:

CBI CBI 485 6.5 5.7

>4.19 @ 

25C, 

pH6.4 * Unknown P98-____

CBI CBI 630 10 7.6 * P01-____

CBI CBI 527 7.4 6.7

>4.23 @ 

18C * Unknown P91-____

Data Not Included in SAR:

NK

3-(2H-Benzotriazol-2-yl)-

1',1',1'-tris(4-

hydroxyphenyl)ethane 423 6.6 5.3 15.2 to 28.2 -1.44 to -1.18 8(e)-13307

70-30-4

2,2'-Methylene bis(3,4,6-

trichlorophenol 407 7.1 6.9 7.54 <0.00289 <-5.15 Hansch, C. et al., 1995 DUL

* indicates no effects at saturation

References: 

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.) 
SAR Phenols, Poly 12/2007

DAPHNID 21-d ChV 

ESTIMATED TOXICITY: 

The daphnid 21-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) = -0.7946 (log Kow) + 0.785 

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

) = 0.936. 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, Poly, Daphnia ChV

y = -0.7946x + 0.785

R2

 = 0.936

n = 3 + 1

-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, poly. 

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)

Daphnia 

ChV (mg/L)

Log Daphnia 

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

CBI CBI 306 4 4.4 0.9 -2.53 8(e)-____/P87-____

CBI CBI 256 5.6 5.2 0.061 -3.62 P90-____/P88-____/P94-____

CBI CBI 527 7.4 6.7

>4.23 @ 

18C 0.019 -4.44 P91-____

SAR Data Not Included in Regression Equation:

CBI CBI 630 10 7.6 * P01-____

Data Not Included in SAR:

NK

3-(2H-Benzotriazol-2-yl)-

1',1',1'-tris(4-

hydroxyphenyl)ethane 423 6.6 5.3 5.83 to 9.85 -1.86 to -1.63 8(e)-13307

* 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.) 

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. 

 
SAR Phenols, Poly 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) = -0.274 (log Kow) - 2.0044 

The ChV is in millimoles per liter (mM/L); N = 4 + 4; and the Coefficient of Determination (R2

) = 0.0717. 

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, Poly, Algal ChV

y = -0.274x - 2.0044

R2

 = 0.0717

n = 4 + 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, poly. 

 

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)

Algal ChV 

(mg/L)

Log Algal 

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

CBI CBI 322 3.4 3.6 0.3 -3.03 P89-____

CBI CBI 246 4.4 4.4

4.41 @ 

23C, pH 

6.4) 2.2 -2.05 P88-____

CBI CBI 378 5.5 5.3 0.002 -5.28 P95-____

CBI CBI 527 7.4 6.7

>4.23 @ 

18C 0.38 -3.14 P91-____

SAR Data Not Included in Regression Equation:

CBI CBI 485 6.5 5.7

>4.19 @ 

25C, 

pH6.4 * Unknown P98-____

CBI CBI 630 10 7.6 * P01-____

CBI CBI 635 6.3 8.1 *8.8 *-1.86 P99-____

CBI CBI 520 11 11 * P95-____

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.) 
 SAR Schiff Bases 10/2007

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) = -0.2543 (log Kow) - 1.4244 

The LC50 is in millimoles per liter (mM/L); N = 3 + 1; and the Coefficient of Determination (R2

) = 

0.4807. 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: 

Schiff Bases, Fish 96-h LC50

y = -0.2543x - 1.4244

R2

 = 0.4807

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 Fish 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for schiff bases. 

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)

Fish 96-h 

LC50 

(mg/L)

Log Fish 96-h 

LC50 

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

CBI CBI 181 2.7 2.6 3.16 1.1 -2.22 P97-____

CBI CBI 259 -0.2 1.3 1.4 -2.27 P90-____

CBI CBI 259 -0.2 1.3 18 -1.16 P90-____

Kow Limit 5 5 -2.65 NO Cutoff NO SAR

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.) 
SAR Schiff Bases 10/2007

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) = -0.3895 (log Kow) - 0.7827 

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 compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Schiff Bases, Daphnia 48-h LC50

y = -0.3895x - 0.7827

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 Daphnia 48-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for schiff bases. 

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)

Daphnia 48-

h LC50 

(mg/L)

Log Daphnia 

48-h LC50 

(mmol/L) Reference (Meas. Kow)

Reference (Daphnia 48-h 

LC50)

CBI CBI 181 2.7 2.6 3.16 2.9 -1.80 P97-____

Kow Limit 5 5 -2.73 NO Cutoff NO SAR

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.) 

 
SAR Schiff Bases 10/2007

GREEN ALGAE 96-h EC50 (Growth) 

ESTIMATED TOXICITY: 

No adequate data were available for the schiff bases SAR green algae 96-hr EC50 endpoint. 

Predictions for this endpoint are based on SARs for neutral organics. The neutral organic SAR 

equation used to estimate toxicity is: 

Log EC50 (mmol/L) = -0.6155 log Kow + 0.5135 

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, Algal 96-h EC50

-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 schiff bases. 

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. 

References: 
SAR Schiff Bases 10/2007

FISH ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the schiff bases 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 schiff bases. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4807 (log Kow) - 2.4244 

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: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Schiff Bases, Fish ChV

y = -0.4807x - 2.4244

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 schiff bases. 

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)

0 0 -2.42 1/10 F96 Schiff Bases 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: 
 SAR Schiff Bases 10/2007

DAPHNID ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the Schiff bases daphnid chronic value (ChV) SAR. 

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

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

Log ChV (mmol/L) = -0.5361 (log Kow) - 1.4015 

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: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Schiff Bases, Daphnia ChV

y = -0.5361x - 1.4015

n = 0 + 2

-8.00

-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 schiff bases. 

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)

Daphnia 

ChV (mg/L)

Log Daphnia 

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

CBI CBI 181 2.7 2.6 3.16 0.29 -2.80

1/10 D48 Schiff Base SAR; P97-

____

Kow Limit 8 8 -5.69 NO Cutoff NO SAR

SAR Data Not Included in Regression Equation:

Data Not Included in SAR:

* indicates no effects at saturation

References: 

 
SAR Schiff Bases 10/2007

ALGAL ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the schiff bases SAR algal ChV endpoint. Predictions for this 

endpoint are based on SARs for neutral organics. The neutral organic SAR equation used to 

estimate toxicity is: 

Log ChV (mmol/L) = -0.5362 log Kow -0.0865 

To convert the ChV 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, Algal ChV

-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 schiff bases. 

Limitations: 

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

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

References: 
SAR Schiff Bases 10/2007

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) = -0.487 (log Kow) - 0.2751 

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 compound. 

Maximum Kow: 5.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Schiff Bases, Fish (SW) 96-h LC50

y = -0.487x - 0.2751

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 (SW) 96-h LC50 (mmol/L)

Application: 

This SAR may be used to estimate toxicity for Schiff bases. 

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)

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 259 -0.2 1.3 32 -0.91 P90-____

Kow Limit 5 5 -2.71 NO Cutoff NO SAR

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.) 
SAR Schiff Bases 10/2007

FISH (SW) ChV 

ESTIMATED TOXICITY: 

No adequate data were available for the schiff bases fish (SW) chronic value (ChV) SAR. 

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

the acute fish (SW) SAR for schiff bases. The SAR equation used to estimate toxicity is: 

Log ChV (mmol/L) = -0.4212 (log Kow) - 1.3606 

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: 8.0 

Maximum MW: 1000 

Graph: 

SAR for: 

Schiff Bases, Fish (SW) ChV

y = -0.4212x - 1.3606

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 Schiff bases. 

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 (Fish SW ChV)

CBI CBI 259 -0.2 1.3 3.2 -1.91

1/10 F96(SW) Schiff Bases; 

P90-____

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: 

 

 

Interpretative Assistance Document for Polymers 1 August 2007

Interpretive Assistance Document for Polymers 

for 

Sustainable Futures Screening Assessments 

August 2007 

This document provides general guidelines for assessment of polymers that have an average number 

molecular weight (MWn) of greater than 1,000. This document follows the methods used by EPA’s New 

Chemicals Program. This document was developed as a teaching aid to help conduct assessments of 

large polymers under the Sustainable Futures Initiative. For technical reasons, many of the screening 

methods contained in the Sustainable Futures Initiative can not be used to evaluate large polymers. The 

information set out in this document are not final Agency actions, but are intended solely to provide 

assistance with review. They are not intended, nor can they be relied upon, to create any rights 

enforceable by any party in litigation with the United States. EPA officials may decide to follow the 

guidance provided in this document, or to act at variance with the guidance, based on an analysis of 

specific circumstances. PLEASE NOTE: It is strongly suggested that any Sustainable Futures Summary 

Assessment provide an interpretation of model estimations relative to potential risk for the chemical being 

evaluated. 

PLEASE NOTE: The assessment methods described in this document should not be used to assess 

polymers with MWn <1000. Polymers with MWn <1000 should be assessed as discrete chemicals using 

EPI Suite, ECOSAR, and other methods in the Sustainable Futures Initiative, as appropriate. 

The assessment methods described here should be used only as general guidelines for assessment of 

polymers of similar type. Some polymers may be outside the scope of this document. 

These estimation methods should not be used in place of measured data on the polymer being evaluated. 

Please note that data available on structurally similar polymers may be more accurate than assessments 

based on the estimation methods described in this document. 

Reference: The main source of assessment methods described in this document is Boethling, Robert S. 

and Nabholz, J. Vincent “Environmental Assessment of Polymers under the U.S. Toxic Substances 

Control Act”, pp. 187-234, in Ecological Assessment of Polymers Strategies for Product Stewardship and 

Regulatory Programs, Hamilton, John D. and Sutcliffe, Roger (eds.), (1997) Van Nostrand Reinhold. 

CONTENTS 

Availability of Sustainable Futures / P2 Framework Models......................................................................... 2 

Three Types of Polymers Grouped by Average Number Molecular Weight (MWn) and Low Molecular 

Weight (LMW) Material Composition ............................................................................................... 2 

Physical / Chemical Property Estimations .................................................................................................... 3 

Environmental Fate Estimations ................................................................................................................... 4 

Aquatic Toxicity Estimations ......................................................................................................................... 5 

Human Health Hazard Estimations............................................................................................................... 9 

Data Collection Table for Assessment of Polymers.................................................................................... 11
Interpretative Assistance Document for Polymers 2 August 2007

Availability of Sustainable Futures / P2 Framework Models

EPISuiteTM: http://www.epa.gov/opptintr/exposure/pubs/episuite.htm

ECOSAR: http://www.epa.gov/opptintr/newchems/tools/21ecosar.htm

OncoLogic: http://www.epa.gov/oppt/newchems/tools/oncologic.htm

E-FAST: http://www.epa.gov/opptintr/exposure/pubs/efast.htm

ChemSTEER: http://www.epa.gov/opptintr/exposure/pubs/chemsteerdl.htm

NOTE: Due to the dynamic nature of the Internet, the URLs listed in this document may have changed. A 

search using any of the publicly available search engines may be necessary to the new URL. 

Three Types of Polymers Grouped by Average Number Molecular Weight (MWn) 

and Low Molecular Weight (LMW) Material Composition 

Polymers can be grouped into three categories by MWn and LMW material composition. These 

distinctions are used to determine if the polymer is assessed only as a polymer, or if oligomers may also 

need to be addressed. Monomers may need to be assessed if there is high content of residual monomer 

and/or the monomer has known aquatic or human health hazards. The assessment of monomer or 

oligomer toxicity is in addition to, or in lieu of, any polymer specific assessment. 

• Category 1: Polymers with low molecular weight (MWn <1,000). These polymers may be able to 

be assessed as a single, discrete structure in EPI Suite and ECOSAR, subject to the normal 

limitation of the software. This is possible when the composition and structure of the polymer is 

known. In order to complete the assessment, find a reasonable representative structure of MW 

<1,000 and use this in the P2 modeling programs. 

• Category 2: Polymers with high molecular weight (MWn >1,000) and large low molecular weight 

(LMW) material composition (≥25% with MW <1,000; ≥10% with MW <500). These polymers can 

be assessed for environmental fate and toxicity as the polymer; however, oligomers may need to 

be assessed in addition to account for any increased toxicity due to these lower molecular weight 

compounds. 

• Category 3: Polymers with high molecular weight (MWn >1,000) and minimal LMW material 

(<25% with MW <1,000; <10% with MW <500). These are generally assessed solely as the 

polymer. However, as stated above, if a high percentage of unreacted monomers with potential 

health concerns are present, additional assessment may be required to address concerns for the 

monomer. 
Interpretative Assistance Document for Polymers 3 August 2007

PHYSICAL / CHEMICAL PROPERTY ESTIMATIONS

Several properties of the polymer are very important and may be required for the assessment of the 

polymer. These properties are those associated with structure, size, and composition of the polymer to 

be assessed. In addition, some properties can be estimated based simply on the large size of the 

material. Properties that fall into these two categories are indicated below. 

Important physical-chemical properties for polymers include:

• Monomers from which the polymer is created, and relative mole fraction of each monomer 

• Molecular weight (MW) distribution 

• Number average molecular weight (MWn) in Daltons and how it was determined 

• Oligomer content of the polymer (i.e. percentages with MW ≤1000 and MW ≤500) 

• Physical form 

• Equivalent weight of any reactive functional groups (RFG) and/or cationic charge density, which 

can be determined from the structure. 

• Particle size distribution 

• Swellability 

• Water solubility or dispersability – polymers that form micro emulsions or gels may be mistaken 

for soluble, but may not be truly soluble. 

General physical / chemical and environmental fate properties for most polymers with MWn >1,000 

• Vapor Pressure <10-8 mm Hg 

• Henry’s Law constant <10-8 atm-m3

/mol 
Interpretative Assistance Document for Polymers 4 August 2007

ENVIRONMENTAL FATE ESTIMATIONS 

The most important parameters to evaluate in the fate assessment of polymers are electronic charge 

(density being secondary), MWn, and solubility/dispersability. 

Vapor Pressure – Polymers with MWn >1000 generally have a vapor pressure of <10-8 mm Hg. This 

indicates that the chemical is likely to exist solely as particulate matter in the atmosphere. As particulate 

matter, atmospheric oxidation is not expected to be a significant route of environmental removal. 

Henry’s Law Constant – Due to the large size and low vapor pressure of most polymers, those with 

MWn >1000 generally have Henry’s Law constant of <10-8 atm-m3

/mol. Due to this, volatilization from 

water or moist soil is not expected to occur at an appreciable rate, with half-lives for volatilization of >1 

year. 

Bioconcentration Factor (BCF) – Due to the large size and insolubility of most polymers, they are 

typically of low concern for bioconcentration. Those with MWn >1,000 will typically be of low concern; for 

estimations that require a numeric BCF (E-FAST), 100, which is within the range of low BCF concern, can 

be used. 

Soil Adsorption and Mobility 

• Cationic, amphoteric, nonionic – These polymers will generally absorb strongly to soil and 

sediment. 

• Anionic polymers – Anionic polymers usually have low sorption to soil. However, due to large 

size and weight parameters, these materials may still have low mobility in soil. 

POTW removal – Removal of polymers in sewage treatment is dependent primarily on solubility, but may 

be influenced by binding potential for sludge. 

• Cationic, Amphoteric, and Nonionic 

 MWn Removal

 500 – 1,000 50 – 90% (50% typically used) 

 >1000 90% 

• Anionic 

 If solubility and/or dispersability are negligible, use table for cationic, amphoteric, and 

nonionic polymers above. 

 If soluble and/or dispersible 

MWn Removal 

<5,000 0 – 50% (0% typically used) 

 5,000 – 20,000 50% 

 20,000 – 50,000 75% 

 >50,000 90% 

Biodegradation – The vast majority of polymers are essentially non-biodegradable. While some 

exceptions exist, these polymers are usually specifically designed to be biodegradable materials (to 

replace more resistant polymers as a more environmentally friendly alternative). Often, to substantiate 

this claim, biodegradation studies are available on these biodegradable types of polymers. In the case of 

highly degradable polymers, assessment of the degradation products may be warranted. 

Hydrolysis – Hydrolysis of susceptible groups on polymers is solubility dependent. Polymers with poor 

water solubility may have reduced susceptibility to hydrolysis. 
Interpretative Assistance Document for Polymers 5 August 2007

AQUATIC TOXICITY ESTIMATIONS 

Average Molecular Weight (MWn), Monomer, and Low Molecular Weight (LMW) Material 

Composition Categories – When assessing polymers that fit into category 1 above, it may be more 

relevant to find a discrete representative structure with MW of <1,000 and assess this structure using 

ECOSAR or other methods of aquatic hazards estimation. Polymers that fit into category 2 above may 

require assessment of the polymer itself, but further assessment of the low molecular weight components 

of the polymer mixture may also be needed to fully characterize the aquatic hazard. If no data on the 

compound are available, ECOSAR or other methods for aquatic hazard estimation can be used to assess 

the LMW components. Lastly, polymers that contain large amounts of residual monomers may require 

assessment of the monomer to fully characterize the aquatic hazards associated with the mixture. 

Insoluble Polymers – Insoluble polymers are not expected to be toxic unless the material is in the form 

of finely divided particles. Most often, the toxicity of these polymer particles does not depend on a 

specific reactive structural feature, but occurs from occlusion of respiratory organs such as gills. For 

these polymers, toxicity typically occurs only at high concentration; acute toxicity values are generally 

>100 mg/L and chronic toxicity values are generally >10 mg/L (low toxicity). 

Nonionic Polymers – These polymers are generally of low concern for aquatic hazard, due to negligible 

water solubility. Two exceptions exist. The first is for nonionic polymers that have monomers blocked in 

such a way as to use the polymer as a surfactant or dispersant, which may cause toxicity to aquatic 

organisms. The second is for nonionic polymers with significant oligomer content (i.e., ≥25% with MW 

<1,000; ≥10% with MW <500), which may be a concern on the basis of bioavailability of the LMW 

material. In this case the LMW oligomers, if they are <1,000 MW, can be assessed using ECOSAR or 

other methods for aquatic hazard assessment. 

Anionic Polymers – Polyanionic polymers with MWn >1,000 that are soluble or dispersible in water may 

pose a concern for direct or indirect toxicity. These polymers are further divided into 2 subclasses: 

Poly(aromatic acids) and Poly(aliphatic acids). 

• Poly(aromatic acids) – These chemicals are usually poly(aromatic sulfate/carboxylate) structures 

and generally are of moderate hazard concern to aquatic organisms, with acute LC50/EC50 values 

between 1 mg/L and 100 mg/L, depending upon the exact structure of the polymer. Monomers 

associated with toxicity include: carboxylated/sulfonated diphenolsufones, sulfonated phenols, 

sulfonated cresols, sulfonated diphenylsulfones, and sulfonated diphenylethers. Monomers 

usually associated with low aquatic toxicity concern include: sulfonated naphthalene and 

sulfonated benzene.

The toxicity of this type of polymer appears to be moderate and not affected by water hardness. 

Toxicity can be estimated by a nearest analog approach using test data available for polymers of 

known composition. A collection of data on polymers of this type is available in table 10.4 (pp. 

207 – 208) in the Boethling, Nabholz reference cited above.

• Poly(aliphatic acids) – This type of polymer is made up of repeating carboxylic acid, sulfonic acid, 

and/or phosphinic acid monomers. At pH 7 this polymer type generally exhibits low toxicity 

toward fish and daphnid, with LC50 values >100 mg/L. However, there may be toxicity hazard 

concerns for green algae; toxicity to algae is believed to arise from chelation of nutrients.

The toxicity of this type of polymer can be assumed to be low for fish and daphnid. Green algae 

toxicity can be determined using a nearest analog approach with test data collected for similar 

polymers of known composition. The toxicity is highly dependent on the structure of the polymer, 

with space between repeating acid units and addition of non-chelating groups affecting toxicity. A 

collection of data on polymers of this type is available in table 10.5 (pg. 209) in the Boethling, 

Nabholz reference cited above. 

Water hardness has been shown to mitigate the toxicity of poly(aliphatic acid) polymers to green 

algae. As water hardness increases, toxicity tends to decrease. This is due to the abundance of 

chelating cations that “fill” the chelation sites of the polymer, allowing more nutrients to remain in 
Interpretative Assistance Document for Polymers 6 August 2007

the water. In many cases a mitigating factor can be applied to the estimated toxicity values. The 

appropriate mitigating factor, if any, can be discerned from table 10.6 (pg. 212) in the Boethling, 

Nabholz reference cited above. 

Cationic Polymers – Cationic polymers that may pose a concern for aquatic hazard are those that have 

a net positive charge or that may become cationic in the environment. 

• Cationic Atom - The most common atoms that may have net positive charge include, but are not 

limited to, nitrogen (ammonium), phosphorus (phosphonium), and sulfur (sulfonium); with nitrogen 

constituting the cationic atom in >99% of polymers. 

• Percent Amine Nitrogen (%A-N) – The percent of amine nitrogen (or other cationic atom) is 

used in the cationic nitrogen polymer SARs for estimation of aquatic toxicity. Nitrogens directly 

substituted to an aromatic ring, nitrogens in an aromatic ring, amides, nitriles, nitro groups, and 

carbo diimides are not counted for determining %A-N. 

%A-N can be determined using the following equation: 

%A-N = 100 × [typical wt% of amine subunit in polymer] × [number of cationic nitrogens 

in subunit] × [atomic wt of N] ÷ [MW of amine subunit] 

For smaller polymers, where the total number of nitrogens per polymer molecule is known, or 

non-polymers that may have toxicity similar to cationic polymers, the %A-N can be determined 

as: 

%A-N = 100 × [number of amines in compound] × 14.01 [atomic wt of N] ÷ [MWn of 

polymer] 

• Polymer Backbone – In addition to the cation-producing group, polymers of this type are 

assessed according to their backbone, which can be carbon-based, silicone-based (i.e., Si-O), or 

natural (chitin, starch, tannin). 

Cationic Polymer SARs – The SARs for determination of aquatic hazard from cationic polymers are 

based on the %A-N. At high %A-N (typically 3.5% or 4.3%), it has been found that the aquatic hazard no 

longer correlates with increasing %A-N and is essentially constant. At this point the aquatic hazard is 

based on the geometric mean of similar polymers with measured data. 
Interpretative Assistance Document for Polymers 7 August 2007

SAR Equations for Estimating Aquatic Toxicity of Polycationic Polymers 

Carbon-Based Silicon-Based Natural-Based 

Fish 

Acute* 

If %A-N ≤3.5; Log [Fish 96-hr 

LC50] = 1.209 - 0.462 × %A-N 

If %A-N >3.5; Fish 96-hr LC50 = 

0.28 mg/L 

If %A-N ≤3.5; Log [Fish 96-hr 

LC50] = 2.203 - 0.963 × %A-N 

If %A-N >3.5; Fish 96-hr LC50 = 

1.17 mg/L 

Data indicate that acute toxicity 

toward fish will be similar or less 

than that for carbon-based 

backbone polymers. SAR 

analysis should employ the 

nearest analog method. 

Daphnid 

Acute* 

If %A-N ≤3.5; Log [Daphnid 48-hr 

LC50] = 2.839 – 1.194 × %A-N

If %A-N >3.5; Daphnid 48-hr 

LC50 = 0.10 mg/L 

Data indicate that acute toxicity 

toward Daphnids will be similar 

or less than that for carbonbased backbone polymers. SAR 

analysis should employ the 

nearest analog method. 

If %A-N ≤4.3; Log [Daphnid 48-hr 

LC50] = 2.77 - 0.412 × %A-N 

If %A-N >4.3; Daphnid 48-hr LC50

= 11 mg/L 

Green 

Algal 

Acute* 

If %A-N ≤3.5; Log [Green Algae 

96-hr EC50] = 1.569 - 0.97 × %AN 

If %A-N >3.5; Green Algae 96-hr 

EC50 = 0.040 mg/L 

Data indicate that acute toxicity 

toward green algae will be 

similar or less than that for 

carbon-based backbone 

polymers. SAR analysis should 

employ the nearest analog 

method. 

Data indicate that acute toxicity 

toward green algae will be less 

than that for carbon-based 

backbone polymers. SAR 

analysis should employ the 

nearest analog method. 

Fish 

Chronic* 

Acute to Chronic Ratio (ACR) of 

18 

Acute to Chronic Ratio (ACR) of 

18 

Acute to Chronic Ratio (ACR) of 

18 

Daphnid 

Chronic* 

Acute to Chronic Ratio (ACR) of 

14 

Acute to Chronic Ratio (ACR) of 

14 

Acute to Chronic Ratio (ACR) of 

14 

Green 

Algal 

Chronic* 

If %A-N ≤3.5; Log [Green Algae 

ChV] = 1.057 - 1 × %A-N 

If %A-N >3.5; Green Algae ChV 

= 0.020 mg/L 

Use the SAR for methodology 

above for carbon-based 

backbone polymers 

Data indicate that chronic toxicity 

toward green algae will be less 

than that for carbon-based 

backbone polymers. SAR 

analysis should employ the 

nearest analog method. 

*Please note conditions for application of Mitigation Factors (MF) on page 8, for certain scenarios and 

cationic/amphoteric polymers. This may affect the quantitative results of polymer profile. 

Amphoteric Polymers – These polymers contain both positive and negative charges in the same 

polymer. The toxicity of these polymers is dependent on cation-to-anion ratio (CAR) and the overall 

cationic charge density. Toxicity increases with cationic charge density and, when charge density is 

constant, increases with CAR. The toxicity of these polymers may be reduced by a toxicity reduction 

factor (TRF) calculated for each endpoint. In cases where chronic endpoints are estimated using an 

acute to chronic ration (ACR), apply the ACR after the TRF is applied to the acute endpoint, no further 

TRF is applied to the chromic endpoint. 

The toxicity of these polymers is predicted in 4 steps: 

Step 1: a. Calculation of the %A-N: this is done as for cationic polymers above. 

 b. Calculation of the CAR; this calculation is as follows: 

CAR = ratio of cations to anions in the chemical = [total number of cations] ÷ [total number of 

anions] 

Step 2: Estimate the aquatic toxicity from the %A-N as if the polymer were polycationic. 

Step 3: Calculate the TRF from the CAR for each end point from the following equations: 

 

Fish Acute TRF (96-hr LC50): Log [TRF] = 1.411 - 0.257 × CAR 

Daphnid Acute TRF (48-hr LC50): Log [TRF] = 2.705 - 0.445 × CAR 

Green Algae Acute (96-hr EC50): Log [TRF] = 1.544 - 0.049 × CAR 
Interpretative Assistance Document for Polymers 8 August 2007

Green Algae Chronic (96-hr ChV): Log [TRF] = 1.444 - 0.049 × CAR 

Step 4: The predicted value from Step 2 is multiplied by the correct TRF to generate the final 

toxicity value. 

Cationic and Amphoteric Polymers: Mitigation of Toxicity – Standard aquatic hazard testing media 

(OECD) usually has a low total organic content (TOC) which may result in artificially high toxicity of 

polycationic and amphoteric polymers in those media. Surface waters tend to have higher total organic 

content (TOC) and dissolved organic content (DOC) than what is used in standard (OECD) aquatic 

toxicity testing media. It has been shown that DOC, particularly humic and other acidic compounds, 

reduces the toxicity of cationic and amphoteric polymers to the aquatic environment. Due to this, the 

aquatic hazard may be over estimated in laboratory testing of this type of polymer, which, in large part is 

what the SAR methods are based on. In order to correct for TOC in actual surface water versus that in 

laboratory testing media, a mitigating factor (MF) has been calculated, based on testing done with 

standard media compared to testing done with media containing a standard 10 mg/L TOC as humic acid, 

to apply to the aquatic effect levels estimated using SAR equations. The MF is dependent on the overall 

charge density, calculated as %A-N, for the polymer. Several conditions and/or structural features have 

been shown to affect the mitigation factor, which are discussed below. 

• Mitigating Factor (MF) for Polymers that are formed by the random reaction of monomers and 

have minimal oligomer content (i.e., <25% with MW <1,000; <10% with MW <500): 

For charge density where %A-N is ≥3.5: MF = 110 

For charge density where %A-N is 3.5 – 0.7: Log [MF] = 0.858 + 0.265 × %A-N 

For charge density where %A-N is <0.7: Do not use a MF for these cases; MFs have not been 

established, but are expected to be <7. 

• Conditions effecting Mitigation Factor (MF) value: 

It has been shown that as LMW component composition increases, the MF decreases. For 

compounds with high LMW component compositions, do not apply a mitigation factor. 

The mitigating factor has been shown to be decreased by the addition of ethoxy groups, or ethoxy 

ether groups, substituted directly on the nitrogen i.e. N(CH2CH2O)n, with the mitigations factor 

being decreased for each additional group of this type bonded to the nitrogen. 

If a single ethoxy group is attached, the MF is multiplied by 0.67 

If two ethoxy groups are attached, the MF is multiplied by 0.33 

If three ethoxy groups are attached, the MF is essentially 0 
Interpretative Assistance Document for Polymers 9 August 2007

HUMAN HEALTH HAZARD ESTIMATIONS 

Non-Cancer Human Health Hazard – The approach for assessing potential human health concerns 

posed by a polymer depends on the type and availability of toxicity data. In most cases, there is a paucity 

of data, which precludes adequate evaluation of the polymer itself, and requires an assessment based on 

information available for, e.g., close analogs, chemical class, or the constituent monomer(s). The 

following text presents a hierarchical approach often used in evaluating the human health effects of 

polymers. 

Assessment Based On Toxicity Data For The Polymer Or Analog– For some polymers, adequate 

toxicity data exist in the literature or are supplied by the submitter for assessing the potential health 

effects of the polymer. In this case, systemic effects, as well as portal of entry effects, are thoroughly 

evaluated based on data for the polymer itself. In the absence of adequate data on the polymer, or to fill 

specific data gaps, the assessment will be based on structurally related analog(s) that have adequate 

toxicity information. 

Assessment Based On Chemical Class Information – Often, either no toxicity data are available or the 

data may be inadequate for thorough evaluation of the health effects of the polymer. For these polymers, 

several lines of evidence are used in parallel. The assessment may be based on the toxicity information 

available for the chemical class. For example, if a polymer has a structure similar to that of amphoteric 

surfactants, the toxicity of the polymer may be assessed based on information available for such 

surfactants. The toxicity of a polymer may also be evaluated based on its intended use. For example, if 

the polymer is a chelating agent, the assessment will consider the toxicity information available for such 

agents based on their functional effect. The evaluation should also take into consideration the presence 

of reactive functional groups (RFGs) on the side chains. A key consideration is whether these side 

chains are likely to have biological functions in the context of their presence on a larger molecule (since 

they may not be available for interaction with the same cellular targets as a small molecule would be with 

the same structure). Additionally, if the polymer is expected to undergo hydrolysis (in the environment, 

under physiological conditions such as the acidic pH of the stomach, or enzymatically), the evaluation of 

the health effects should take into consideration the toxicity data available for the hydrolysis product(s). If 

hydrolysis is expected, then the toxicity assessment may also need to consider potential toxicity of the 

hydrolysis products. In other instances, the size or chemical properties (e.g., solubility) of the polymer will 

raise the question regarding its bioavailability. Typically, polymers with molecular weight > 1000 are 

considered to be of limited bioavailability. If it is known, or if there is evidence to suggest that the polymer 

is not bioavailable, the evaluation will be limited to consideration of portal of entry effects. 

Assessment Based On Residual Monomers – It may also be appropriate to develop an assessment 

based on the toxicity information of the low molecular weight species or residual monomers if they exist in 

a product at significant quantities (e.g., >10%). 

Lung Effects Of High Molecular Weight Polymers – Polymers with MWn of >10,000 are generally of 

concern only for lung effects. For concerns specific to lung toxicity, these polymers are typically divided 

into 3 classes; soluble, insoluble, and swellable. The associated hazard concerns are qualitative, rather 

than quantitative, and are used to identify inhalation concerns. Additional guidance on the human health 

assessment of high molecular weight polymers is available at: 

http://www.epa.gov/opptintr/newchems/pubs/hmwtpoly.htm. 

• Soluble – Soluble polymers of MWn 10,000 – 13,000 are not expected to exhibit lung toxicity 

because they can rapidly clear from the respiratory tract, preventing lung overload. However, 

soluble polymers of MWn >13,000 may have the potential to cause lung overloading effects. 

Polymers that are soluble as well as swellable (tea bag test shows loss of material) are 

considered soluble for the determination of lung effect concerns. 

• Insoluble – There are concerns for insoluble polymers with MWn >10,000 for the potential to 

cause lung overloading. Studies have shown irreversible lung damage as a result of respiration 
Interpretative Assistance Document for Polymers 10 August 2007

of polymer particles with MWn >70,000. Additional concerns exists for ultra-fine particles with 

significant amounts of <10 micron material. 

• Swellable – Polymers of this type that can absorb their weight or greater in water have serious 

health concerns for fibrosis and/or cancer. 

Cancer Human Health Hazard – OncoLogic may be used to assess the potential human health cancer 

concerns for polymers. The assessment uses input on basic properties, structural features, and 

components of the polymer; not all of these properties are required, however, more data input will lead to 

a more accurate assessment of the potential carcinogenic effects. In addition, the software goes through 

several yes or no questions to help in the assessment. The data needed, as well as many of the 

questions that will be asked, are listed below. 

• Average molecule weight (MWn) 

• Is the polymer made of covalently linked repeating units? 

• Does the polymer contain >2% residual monomer? 

• Does the polymer contain >2% material with MW ≤500? 

• Does the polymer contain any of the following atoms: Beryllium (Be), Cadmium (Cd), Chromium 

(Cr), Nickel (Ni), Arsenic (As), Antimony (Sb)? 

• Is the polymer crosslinked? 

• Any reactive functional groups (RFGs) on the polymer or unreacted monomers should be 

included. 

• Water solubility of the polymer. 

• Is the polymer expected to be inflammatory? 

• Is the polymer expected to accumulate in soft tissues? 

• What routes of exposure (ingestion, injection, and/or inhalation) are expected? Is the polymer 

going to be in a form that is easily respirable? 
Data Collection Sheet for Assessment of Polymers

This data collection sheet can be used to collect data important to the assessment of polyme

Polymer Representative Structure Mole Ratio (or Percent) of each monomer 

Are the monomers blocked? 

MWn % <1000, 

% <500 

Residual Monomer(s) (Wt %) 

Solubility/ Dispersability/ Swellability 

Particl

Reactive Functional Groups (RFGs, if any) 

Wt % of RFGs Cation Generating Groups (if any) Percent o

Interpretative Assistance Document for Polymers 11 August 2