.- 

-- 

I I 

1 Trade Name: (CAS RN: 

~. 

Molecular Formula: -_ 

- - 

Molecular Wt. 160 wT.hc1000 

- 

MP: C-50 BP: 760.000( ' Eq. Wt: 

H20 Sol (gR): 68.0000 V.P. 0.400C 

Max. Prod. Volume (kef): 1 Physical State: Liquic 3 - 

50000004828/1 

USE: 

._ . . . . . -. . . . . 

I I- I 

I I 

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STRUCTURE ACTIVITY TEAM REPORT CBI 

CASE NUMBER: *00-0618 

24 March 2000 

--- - 

- 1 - -m 

RELATED CASE< : i-. - - 

CONCLUSIONS/DISCUSSIONS 

TYPE OF CONCERN: 

LEVEL: 

HEALTH 

1-2 

ECOTOX 

2 

*- 1 

..__ 

KEYWORDS: ONCO, NEURO, LIVER, KIDNEY, DEVEL, IRR-E, REPRO-M, 

AQUATOX-A,C, BLOOD, IRR-MM, DEVEL-NEURO , - -+ 

-- .- 

SUMMARY OF ASSESSMENT: 

FATE: MW160; 

liquid; 

S = 68.0 g/L at 25 "C (M); 

log Kow = 0.50 (ClcgP), 1.5 (SRC); 

vp = 0.4 mm or torr at 25 'C (M); 

bp = 188 C (M); 

H = 1.2E-3 (Vp/SW) ; 7.63-7 ( 

log Koc = 1.0 (P); 

log fish BCF = 0.42 (P) ; 

POTW removal = 90% via biodegradation; 

test data for P920492 were activated sludge biodegradation was 

45% over 10 days at 25 "C and 100 ppm; 

via activated sludge was 97 to 100% in 24 h at 25 "C and 500 ppm; 

time for complete ultimate aerobic biodegradation = Weeks; 

volatilization half-life from rivers = 2 hours and from-lakes = 5 

days ; -_ 

sorption to soils and sediments = low; .. 

and biological hydrolysis - 

- 

--- - ~ 

atmospheric oxidation t4 via OH radical = 17 hours; - 

- PBT Potential: PlBlT2; - 

*CEB FATE: 

HEALTH: 

expect ,hydrolysis in the GI; 

migration to ground water is moderate: 

Absorption good all routes based on analogs; 

submitted test data for P920492 were: 

rat acute oral LDSO = 4.6 g/kg (RTECS) ; 

rat acute oral LD50 = 4.6 g/kg with neurotoxic signs; 

rat acute oral LD50 = 4.3 g/kg (MSDS); 

mouse acute oral LDSO = 5.8 g/kg (MSDS); 

rat 28-d subchronic inhalation showed+'effects to liver and kidney 

at 500 ppm; 

rat developmental toxicity test (oral) showed NOEL =300 mg/kg/d 

with maternal NOEL = 250 mg/kg/d (MSDS); 

acute dermal LDO = 2.0 g/kg with NO1 (MSDS) ; 

slight skin irritation in rabbits (MSDS); 

no photoirritation in guinea pigs (MSDS); 

- 

2 

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no photosensitization in guinea pigs 

moderate to ssvere but transient (10 d) eye irritation in 

rabbits ; r 

(MSDS); 

Ames test wa_s negative (RTECS); 4=.s4. 

data for *- 3 

for CNS effects and a NOEL = 500 ppm; 

- -m Ames test was negative (MSDS); -u 

- - 

. . reported positive oncogenicity; .._ 

reported developmental toxicity NOEL = 1000 ppm (diet); 

L 

reported a rat 28-d inhalation subchronic LOEL = 2000 ppm - 

concerns for neurotoxicity, liver toxicity, kidney toxicity, 

developmental toxicity, and eye irritation based on test data for 

the PMN material; I. i)- 

concern for oncogenicity and neurotoxicity based on analog-data, 

the ! data: 

- -- 

- concern for blood toxicity, kidney toxicity, developmentalneurotoxicity, and reproductive toxicity in males based on ~ 

concern for possible irritation to mucous membranes; . 

low-moderate concern. 

*CEB HEALTH: Exposures to humans: inhalation, dermal, drinking 

water; 

ECOTOX: 

(ppm) are: 

Predicted (P) and measured (M) toxicity values in- mg/L 

fish 96-h LC50 - 150.0 P ._ 

daphnid 48-h LC50 > 1000.0 P 

green algal 96-h EC50 - 12.0 P 

fish Chronic Value (ChV) = 20.0 P 

daphnid ChV . > 100.0 P 

- 

algal ChV - 8.6 P 

Predictions based on SARs for 

<180.0 mg/L as CaC03; 100% active ingredients; mean measured - 

moderate concern; 

assessment factor - 10.0 

concern concentration (CC) = 0.900 mg/L. 

*CEB ECOTOX: All releases to surface waters. 

ecotox chemical cZass : 

-C8; MW160; log Kow = 0.50 (ClogP); pH 7;‘ hkrdness 

concentrations; and TOC <2.0 mg/L; - 

SAT co-chairperson: Vince Nabholz, 260-1271 

3 

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PMN P-00-06 18 

.. 

CAS RN. 

Use: 

Algal 96-h 

Fish ChV 

Daphnid ChV 

Algal ChV 

.- . . ~, . .. .- . 

\2 

23 

.(GO 

.e 

8,' 

BCF I I II I 

CHEMICAL CLASS: 

I 

/SARI 

ECOTOX CONCERN L ICONCERN CONCENTRATION I CI o 

DATE: Thurs. 03/23/00 ]ASSESSOR: 

EPA SANITIZED Page 5 of 10
z 

i -A&. a ..& . .c 

SMILES : I -I - 

CHEM : POO-0618 run using ClogP 

CAS Num: 

ChemIDl : 

ChemID2 : 

ChemID3 : 

!MOL FOR: -_ ___ 'MOL WT : 160.21 

Log Kow: 0.50 (User entered) 

Melt Pt: 

Wat Sol: 2.414E+004 mg/L (calculated) 

: Fish 9 6-hr LC50 153.887 

: Daphnid 48-hr LC50 2949.193 

: Green Algae 96-hr EC50 11.593 

: Green Algae ChV 8.704 

: Fish ChV , 162.818 

- 

- 

Note: * = asterick designates: Chemical may not be soluble - 

enough to measure this predicted effect. -- - - - Fish and daphnid acute toxicity log KO~ cutoff: 5.0 -- 

Chronic toxicity log Kow cutoff: 8.0 - 

Green algal EC50 toxicity log Kow cutoff: 6.4 - 

Mw cutoff: 1000 

EPA SANITIZED Page 6 of 10
Unticled 

CHEMICAL : P 00- 0 gl+8 

MOL WT : 160.22 

MOL FOR 

SMILES 

ISOC-ID: AA--A--A-AA------X 

FRAG-ID: ___ 1 22 - 2- 

H-COUNT 

15:25:31 03f22/:0 

4%. ... . .. . 

- 1' 

-c 

tFRAGMENT I # I. I 

FRAGMENT I # 2 I 

ISOLATING I CARBON I 

EXFRAGMENT 1 BRANCH I 

EXFRAGMENTIBWCHI 

EXFRAGMENTIHYDROGI 

EXFRAGMENTIBONDS I 

MEASURED I -1.520 

MEASURED I -1.499 

I 1.365 

(Chain) ,..1-0.130 

(Group) I -0.220 --; 1 '3. 632 

I -0.840 .._ 

RESULT 1 v3.3 lAll fragments measured I ESTIMATE- I 0.497 

-. 

IC 

7 

Page 1 

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..- 

i r 

** - SMILES : 

CHEM : P00-0618- 

Henry LC (atm-m3/mole) : ------ Log Kow (octanol-water) : _-_-__ 

Boiling Point (deg C) : ------ 

Melting Point (deg ------ C) : 

Log Octanol-Water Partition Coef (SRC): 

Log Kow (KOWWIN v1.65 estimate) = 1.46 

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.40): 

Boiling Pt (deg C): 170.89 (Adapted Stein & Brown method) 

Melting Pt (deg C): -20.07 (Mean or Weighted MP) 

VP(mm Hg,25 deg C): 1.5 (Mean VP of Antoine & Grain methods) 

... -A 

.- ..- - . 

Water Solubility Estimate from Log Kow (WSKOW ~1.36): 

Water Solubility at 25 deg C (mg/L): 3861 

log Kow used: 1.46 (estimated) 

no-melting pt equation used 

ECOSAR Class Program (ECOSAR v0.99f): 

Class (es) found: 

. .. ~. 

Henrys Law Constant (25 deg C) [HENRYWIN v3.10) : 

Bond Method : 6.38E-006 atm-m3/mole 

Group Method: 7.56E-007 atm-m3/mole .. Henrys LC [VP/WSol estimate using EPI values]: 8.190E-005 atm-m3/mok- 

. - - 

re 

Probability of Rapid Biodegradation (BIOWIN v4.00): 

Linear Model : 0.3142 

Non-Linear Model : 0.4159 

Expert Survey Biodegradation Results: 

Ultimate Survey Model: 2.7645 (weeks ) 

Primary Survey Model : 3.6824 (days-weeks ) 

Linear Model : 0.7488 

Non-Linear Model : 0.8285 

Readily Biodegradable Probability (MITI Model) : 

,, Atmospheric Oxidation (25 deg C) [AopWin vl. 901 : 

Hydroxyl Radicals Reaction: 

OVERALL OH Rate Constant = 7.6827 E-12 crn3/molecu~e-sec - 

Half-Life = 16.707 Hrs 

No Ozone Reaction Estimation 

Half-Life = 1.392 Days (12-hr day; 1.5E6 OH/cm3) - 

Ozone Reaction: 

EPA SANITIZED Page 8 of 10
OPPT STRUCTURE ACTIVITY TEAM (SAT) MEETING DATE Jla/aboD 

CHEMISTRY 

J 

z 

Paul Bickart 

Diana Darling 

Rich Engler 

Greg Fritz 

Fred Metz 

Daniel Lin 

Kathy Schechter 

L... 

ENVIRONMENTAL FATE 

- Bob Boethl ing 

Dary Thorn 

David Lynch 

- I 

- 

HEALTH 

2 atherine Anitole Michael Chino 

Ilda McKenna 

Leonard Keifer 

David Lai 

ZJim Murphy 

- w Deborah Norris 

- e Ronald Ward 

- 4 Yin Tak Woo 

- 

- 

ENVIRONMENTAL EFFECT8 

- Gordon Cash 

- Vince Nabholz 

J/- Maggie Wilson 

SAT CEIAIRPERSON/OTHER 

- /Rebecca Jones 

- Leonard Keifer 

- Vince Nabholz 

- 

- Robert Morcock 

I 

.. 

-.- .. 

EPA SANITIZED Page 9 of 10
1 .. 

OPPT STRUCTURE ACTIVITY TEAM (SAT) MEETING DATE J/dg/aboB 

0 

ATTENDEES SIGNATURE 

CHEMISTRY 

J Paul Bickart 

Diana Darling 

Rich Engler 

Greg Fritz 

Fred Metz 

DanPel Lin 

Kathy Schechter 

if 

- 

L... 

*.. -6 

- 

ENVIRONMENTAL FATE 

- Bob Boethling 

_Ir(Gary Thorn 

David Lynch 

r 

HEALTH 

Fatherhe Anito 

Michael Cimino 

Ilda McKenna 

Leonard Keifer 

David Lai 

Jim Murphy 

Deborah Norris 

Ronald Ward 

Yin Tak Woo 

11 e 

ENVIRONMENTAL EFFECTS 

- Gordon Cash 

Vince Nabholz 

Maggie Wilson 

SAT CHAIRPERSON/OTIfER 

- /Rebecca Jones 

- Leonard Keifer 

- Vince Nabholz 

7 

- Robert Morcock 

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