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CAS Number: 133-07-3
SMILES : O=C(N(SC(CL)(CL)CL)C(=O)c1cccc2)c12
CHEM : 1H-Isoindole-1,3(2H)-dione, 2- (trichloromethyl)thio -
MOL FOR: C9 H4 CL3 N1 O2 S1
MOL WT : 296.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.84
Log Kow (Exper. database match) = 2.85
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85E-006 (Modified Grain method)
MP (exp database): 177 dec deg C
VP (exp database): 1.57E-07 mm Hg (2.09E-005 Pa) at 25 deg C
Subcooled liquid VP: 5E-006 mm Hg (25 deg C, exp database VP )
: 0.000667 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 47.35
log Kow used: 2.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.8 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-009 atm-m3/mole (1.56E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 7.66E-08 atm-m3/mole (7.76E-003 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: 1.145E-010 atm-m3/mole (1.161E-005 Pa-m3/mole)
VP: 1.39E-008 mm Hg (source: MPBPVP)
WS: 47.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (exp database)
Log Kaw used: -5.504 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0883
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8122 (months )
Biowin4 (Primary Survey Model) : 2.9646 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0664
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0762
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): 0.000667 Pa (5E-006 mm Hg)
Log Koa (Koawin est ): 8.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0045
Octanol/air (Koa) model: 5.55E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.14
Mackay model : 0.265
Octanol/air (Koa) model: 0.00442
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7492 E-12 cm3/molecule-sec
Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.150 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.202 (Junge-Pankow, Mackay avg)
0.00442 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.7 L/kg (MCI method)
Log Koc: 1.248 (MCI method)
Koc : 110.4 L/kg (Kow method)
Log Koc: 2.043 (Kow method)
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 = 1.547 (BCF = 35.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4976 days (HL = 3.145 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.857 (BCF = 71.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.857 (BAF = 71.91)
log Kow used: 2.85 (expkow database)
Volatilization from Water:
Henry LC: 7.66E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.316E+004 hours (548.5 days)
Half-Life from Model Lake : 1.438E+005 hours (5990 days)
Removal In Wastewater Treatment:
Total removal: 4.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 0.381 16.3 1000
Water 35.5 1.44e+003 1000
Soil 64 2.88e+003 1000
Sediment 0.0995 1.3e+004 0
Persistence Time: 1.14e+003 hr