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CAS Number: 133-06-2

SMILES : O=C(N(SC(CL)(CL)CL)C(=O)C1CC=CC2)C12

CHEM : 1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(trichloromethyl)

thio]-

MOL FOR: C9 H8 CL3 N1 O2 S1

MOL WT : 300.59

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

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

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

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.74

Log Kow (Exper. database match) = 2.80

Exper. Ref: TOMLIN,C (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 437.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 183.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.56E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.41E-006 (Modified Grain method)

MP (exp database): 178 deg C

VP (exp database): 9.00E-08 mm Hg (1.20E-005 Pa) at 25 deg C

Subcooled liquid VP: 2.93E-006 mm Hg (25 deg C, exp database VP )

: 0.000391 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 49.49

log Kow used: 2.80 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5.1 mg/L (25 deg C)

Exper. Ref: WAUCHOPE,RD ET AL. (1991A)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 700.03 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Imides

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.59E-009 atm-m3/mole (4.65E-004 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 7.00E-09 atm-m3/mole (7.09E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.046E-010 atm-m3/mole (2.073E-005 Pa-m3/mole)

VP: 2.56E-008 mm Hg (source: MPBPVP)

WS: 49.5 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.80 (exp database)

Log Kaw used: -6.543 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.343

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0863

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8032 (months )

Biowin4 (Primary Survey Model) : 2.9588 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0345

Biowin6 (MITI Non-Linear Model): 0.0006

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1497

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000391 Pa (2.93E-006 mm Hg)

Log Koa (Koawin est ): 9.343

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00768

Octanol/air (Koa) model: 0.000541

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.217

Mackay model : 0.381

Octanol/air (Koa) model: 0.0415

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.6191 E-12 cm3/molecule-sec

Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.465 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.299 (Junge-Pankow, Mackay avg)

0.0415 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 252.2 L/kg (MCI method)

Log Koc: 2.402 (MCI method)

Koc : 292.6 L/kg (Kow method)

Log Koc: 2.466 (Kow method)

Experimental Log Koc: 2.3 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.514 (BCF = 32.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3996 days (HL = 2.51 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.804 (BCF = 63.67)

Log BAF Arnot-Gobas method (upper trophic) = 1.804 (BAF = 63.69)

log Kow used: 2.80 (expkow database)

Volatilization from Water:

Henry LC: 7E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.45E+005 hours (6042 days)

Half-Life from Model Lake : 1.582E+006 hours (6.592E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.31 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.20 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0211 0.936 1000

Water 15.9 1.44e+003 1000

Soil 83.8 2.88e+003 1000

Sediment 0.246 1.3e+004 0

Persistence Time: 1.68e+003 hr

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