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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