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Case #: P-00-1220 __. IDCN: -

L73 

L= SAT Date: 10/13/2000 SAT Chair: V. Nabholz .5 

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EPA SANITIZED Page 1 of 12
STRUCTURE ACTIVITY TEAM REPORT 13 October 2000 CBI 

CASE NUMBER: POO-1220 

- RELATED CASES: . ~~ 

! CONCLUSIONS/DrSCUSSIONS 

I 

i TYPE OF CONCERN: HEALTH ECOTOX I

I LEVEL: 1-2 3 

KEYWORDS: LIVER, GI, SYSTEMIC, AQUATOX-C 

j SUMMARY OF .ASSESSMENT: 

FATE: with 85% <lo00 and 50% <500 (ICB);

PMN reported: MW800 with .............................. 

n Mw Percent .............................. 

0 366 36 

1 638 24 

2 910 '16 

3 1182 10 

4 1482 6 

5 1726 4 

6 1998 3 

7 2270 2 ............................... 

1.6 802 101 weighted means ............................... 

solid with mp = 75 "C (M);

log Kow = 13 (ClogP) for n=l with MW600 and 7.1 for n=O with MW366;

and for n=O with MW366 = 6.8 (SRC); i S < 0.001 mg/L at 20 'C (ICB), and for MW366 = 0.120 mg/L (EAB); 

vp = 7.83-22 mm Hg or torr at 25 "C (P);

bp >500 "C (P); 

I

! 

H < 1.OE-8 (P);

log Koc*= 7.9 (P);

log fish BCF = 4.6 for MW366 (P)

submitted test data'for fish bioconcentration factor for MW800 with 

36%=MW366, 24%=MW638, 16%=Mw910, 10%=MW1182 were: 

i log carp 56-d BCF for lowerMW (peak#l) = 1.9 at 0.018 mg/L; I log carp 56-d BCF for higherMW (peak#2) <= 1.0 at 0.020 mg/L;

submitted test data for aerobic biodegradation were: 

0% biodegradation in 28 d via BOD and 1% in 28 d via HPLC, thus, 

not readily biodegradable via the MITI test (OECD301C);

POTW removal = 90% via sorption and possible partial

biodegradation;

time for complete ultimate aerobic biodegradation >= months; 

sorption to soils and sediments = very strong;

PBT Potential: P2BlT2 based on test data;

*CEB FATE: migration to ground water = negligible; 

2-

EPA SANITIZED Page 2 of 12
HEALTH: Absorption nil thru skin based on physical/chemical

properties; poor thru lungs based on physical/chemical properties;

and poor thru GI tract based on the submitted 28-d toxicity test 

data; - submitted-test data with this PMN were 

Ames test was-negative;

E. coli test was negative;

chromosome aberration test with CHL cells was negative; 

rat 28-d subchronic oral NOEL = 40 mg/kg/d and LOEL = 200 mg/kg/d

based on effects to the GI tract; liver effects observed at 400 

mg/kg/d; 

concern for systemic toxicity and effects to the liver and GI tract 

based on submitted test data; 

low-moderate concern. 

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

and drinking water: 

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

(ppm) FOR 50% OF PMN SUBSTANCE WITH MW>500 are: - fish 96-h LC50 - * P - daphnid 48-h LC50 - * P 

green algal 96-h EC50 = * P - fish chronic value - * P - daphnid ChV - * P - algal ChV - * P 

Predictions are- __ based on SARs for SAFt chemical class = 

'(n=l) with 85% ~1000and 50% <500; log Row = 13 -

for n=l (ClogP); pH7; effective concentrations based on 100% 

active ingredients and nominal concentrations; hardness ~180.0 

mg/L as CaC03; and TOC ~2.0mg/L;

low concern for n=l or greater;

assessment factor = 10.0 

concern concentration = * 

*CEB ECOTOX: No releases to water for 50% of PMN with MW>500; 

Predicteg (P) and measured (M) toxicity values in mg/L (ppm) FOR 

50% OF PMN SUBSTANCE WITH MW~500are: 

fish (KF) 48-h LC50 = 58.0 M SR12h,N FLAG1 

fish 96-h LC50 = 0.040 or * P 

daphnid 48-h LC5d = 0.160 or * P 

green algal 96-h EC50 = 0.006 or * P 

fish 30-d ChV = 0.005 P 

fish 90-d ChV = 0.002 P 

fish 56-h NOEC=ECO = 0.185 M FT,M FLAG2 

daphnid ChV = 0.004 P 

algal ChV = 0.010 P 

FLAG1: EC>S=O.120 mg/L (P); 

FLAG2: Large fish with mean WWT = 22.2 g and greater than 5 months 

old; 

3 

EPA SANITIZED Page 3 of 12
Predictions are based on SARs for SAR chemical class = 

-_ MW366 and 50% of PMN ubstance with MWc50O; log KOW 

= 7.1 for n=O and MW366 (ClogP); pH7; effective concentrations 

based on 100% active ingredients and nominal concentrations; 

hardness ~180.0mq/L as CaC03; and TOC <2.0 mg/L; 

high conc-ern for MW<500 or n=O; 

assessment-factor = 10.0 

concern concentration = 0.001 

*CEB ECOTOX: All releases to water for 50% of PMN substance with 

MW<500; 

SAT Co-chairperson: Vince Nabholz, 260-1271 

EPA SANITIZED Page 4 of 12
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EPA SANITIZED Page 5 of 12
EPA SANITIZED Page 6 of 12
-- 

---- 

lCSAB SAT REPORT CBI? (Y/N): 

'MN: P-00-1220 CAS RN: * -_ -_-ii 

, ­

>hemjcalName: 

Analogs: - - * - ^-----a 

Production Volume: 

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Structure: . ­

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.__/__. .. - -. Eq Wt: 

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MP: . 

I BP: I >500 VP: 7 78e-; 

H20 Sol (g/L): 0-061 2.27@-1~Physicai 

Fish 96-h x I 

Daphnid 48-h 3tL 

Algal 96-h Y+ 

Mol Weight: Wt%<500: 85.( 

State: Solid, light yellow Log p. 1 2,% lCLc-7 

Endpoint (mg/L) -p Est. Value IMeas. Value Comments 

Daphnid ChV ! -k !. 1 

I A- I I 

W 

DATE I L)/ 3 IL'L, ASSESSOR: 

7 

i 

EPA SANITIZED Page 7 of 12
-- -- 

---------- 

Untitled 

f. 

CHEMICAL: __*_- Unknown ~

MOL WT $ 

MOL FOR:k 1

SMILES : 

~SOC-ID:, 

FRAG-ID: 

H-COUNT: 

FRAGMENT 

FRAGMENT 

IS OLATING 

ISOLATING 

10:46:56 10/12/:0 

MEASURED I -0.44C 

MEASURED I -0.44C 

I 0.780 

k I 5.460

FUSI'ON 1" 

EXFRAGME 

EXFRAGMEN 

SCREEN 

-___ 

RESULT ery high LogP unrealistic in nature 

----------+------+---------------------------------------+----------+-------

Page 1 

I 0.400 

1 - 7.945 

R to continue... I -0.480 

I 0.000 ,.---------- +-------

I ESTIMATE I 12.785 

EPA SANITIZED Page 8 of 12
I , *, , 

. -

SMILES 

JCHEM 

CAS Num: 

ChemIDl : 

ChemID2 : 

ChemID3: - **-_ 

MOL FOR:: 

MOL WT : ’ 

Log Kow: 7.10 (User entered) 

Melt Pt: 75.00 deg C 

Wat sol: 0.01399 mg/L (calculated) 

: Fish 96-hr LC50 0.039 * 

: Daphnid 48-hr LC50 0.162 * 

: Green Algae 96-hr EC50 0.006 

: Fish 30-day ChV 0.005 

: Fish 90-day ChV 0.002 

: Daphnid 21-day ChV 0.004 

! : Green Algae 96-hr ChV 0.011 

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

enough to measure this predicted effect. 

Fish and daphnid acute toxicity log Kow cutoff: 7.0 

Green algal EC50 toxicity log Kow cutoff: 7.0 

Chronic toxicity log Kow cutoff: 9.0 

Mw cutoff: 1000 

EPA SANITIZED Page 9 of 12
-- 

". 

YOXICITY DATA SUMMARY (One page for each test) 

PMN TYPE: p 

PMN YEAR: 00 I 

PMN NUMBER: 122-0 -

REVIEWER: GIN ... 

CHEMICAL CLASS 

-?"---- 'J 

SPECIES TESTED : Common Name ~ptz.qz-m~ ki-//i&+A =+zgJ NAJT~. 2544 Scientific 4-y >?us /a+& flL 3.0 c/33 c /

TIME EFFECT TYPE CONCENTRATION (mg/L) 

L 0.637/ 

24h EC50.......................... 

48h EC50.......................... 

72h EC50.......................... 

96h EC50 ......~........~o......... 

LC50.......................... 

LC50.......................... 

LC50........................... 

96h LC50.......... ................ '96h EClO.......................... 

96h EC90.......................... 

96h NOEC.. ................. 96h LOEC.. .................. 96h GMATC......................... 

I. 96h LClOO......................... 

96h EClOO......................... 

48h EClO.......................... 

48h EC90'.......................... 48h 

48h 

NOEC.. 

LOEC.. -0 

LO ................

................ .36. 

48h GMATC......................... 

48h LClOO......................... 

48h EClOO......................... 

........................ 

........................ e ........................ . ........................ ACTIVE INGREDIENT: Convert all effect concentrations to 100% 

active ingredient. M& 

AI- Unknown 

EPA SANITIZED Page 10 of 12
-- 

TOXICITY DATA SUMMARY (One page for each test) 

PMN TYPE: ? 

PMN YEAR: 00 

PMN NUMBER: /z,&OREVIEWER: -3VN . 

CHEMICAL CLASS :~ 

/ / 

SPECIES TESTED : Common Name 

Scientific 

TIME EFFECT TYPE 

24h EC50.......................... 

48h ECSO.......................... 

72h EC50.......................... 

96h EC50..........................

24h LC50.......................... 

48h LC50.......................... 

72h LC50.......................... 

96h LC50.......................... 

-96h EClO.......................... 

96h A EC90...................

946 

CONCENTRATION (mg/L) 

7 

NOEC.. Ea ................. ** * ­

96h LOEC.. .................. 96h GMATC......................... 

96h LClOO......................... 

96h EClOO......................... 

48h EClO.......................... 

48h EC96 .......................... 48h NOEC.. ................ 48h LOEC.. ................ 48h GMATC......................... 

48h LClOO......................... 

48h ........ .............. 

.............. s;0.400 

ACTIVE INGREDIENT: -Convert all effect concentrations to 100% 

active ingredient. 

L 

EPA SANITIZED Page 11 of 12
oppT STRUCTURE ACTIVITY TEAM (SAT) MEETING DATE OCT 20 2000 

ATTENDEES 

-

CHEMISTRY - . 

-Paul Bickart -Diana Darling -Rich Engler -Greg Fritz 

-Fred Metz -Daniel Lin -/Kathy Sqhechter 

ENVIRONMENTAL FATE 

-Bob Boethling

avid Lynch

Gary Thorn 

HEALTH 

J therine Anitole --2chael Cimino , 

Ilda McRenna 

onard Keifer 

David Lai . ~ r-- Murphy. ’ 

eborah Norris 

-Ronald Ward 

-Yin Tak Woo

ENVIRONMEtNTAL EFFECTS 

SAT CHAIRPERSON/OTHER 

Rebecca Jones 

eonard Keifer 

Vince Nabholz 

SIGNATURE 

. 

-

-Robert Morcock 

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