.-

-- I I 1 TradeName: 

# (CASRN:

~. MolecularFormula: 

### -_ - 

# - MolecularWt. 

### 160 wT.hc1000 

# - MP: 

## C-50 BP: 

## 760.000( ' Eq.Wt: H20Sol(gR): 

### 68.0000 V.P. 

### 0.400C Max.Prod. Volume(kef): 

### 1PhysicalState: 

### Liquic

3 

# - 50000004828/1

USE:

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

I I- I I 

## ICBI STRUCTURE ACTIVITY TEAM REPORT 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 ,hydrolysisin 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+'effectsto 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

### 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 -u 

### Ames test was negative (MSDS); 

## - -



## .._
. . 

### 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

### PMN P-00-06

### 18

.. 

### CAS RN.



### Use:

Algal 96-h 

### FishChV DaphnidChV AlgalChV . ~,. .-. .. .- .

\2 23 .(GO
.e 

## 8,' BCF 

# I I II I 

### CHEMICALCLASS: 

### /SARI I 

### ECOTOXCONCERN L ICONCERN CONCENTRATION I

## CI

# o DATE:Thurs.

### 03/23/00 ]ASSESSOR: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)

LC50 153.887 : Fish 96-hr LC50 2949.193 : Daphnid 48-hr : 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

### Unticled

CHEMICAL: P00- 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 ICARBONI EXFRAGMENT1BRANCHI 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..- 

### i r

** - SMILES : CHEM : P00-0618-

Henry LC (atm-m3/mole) : 

### ------ Log Kow (octanol-water) : 

## _-_-__ Boiling Point (degC) : 

### ------ ------ Melting Point (deg C) : Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWINv1.65 estimate) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWINv1.40): Boiling Pt (degC): 170.89 (Adapted Stein & Brown method) Melting Pt (deg C): -20.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5 (MeanVP 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 (ECOSARv0.99f): Class(es) found: . .. ~.

Henrys Law Constant (25deg 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 (BIOWINv4.00): 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 (25deg C) [AopWinvl.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:

### 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 

### Boethling Dary Thorn David Lynch 

# - I 

# - HEALTH 

### atherine Anitole 

# 2 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 .. -.- ..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(GaryThorn 

### David 

### Lynch r HEALTH 

### FatherheAnito Michael Cimino 

### Ilda 

### McKenna Leonard 

### Keifer David Lai 

### JimMurphy 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