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CAS Number: 117-08-8
SMILES : O=C(OC(=O)c1c(c(c(c2CL)CL)CL)CL)c12
CHEM : 1,3-Isobenzofurandione, 4,5,6,7-tetrachloro-
MOL FOR: C8 CL4 O3
MOL WT : 285.90
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.16E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.87E-005 (Modified Grain method)
MP (exp database): 254.5 deg C
Subcooled liquid VP: 0.000164 mm Hg (25 deg C, Mod-Grain method)
: 0.0218 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.594
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.347 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-006 atm-m3/mole (1.94E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.218E-007 atm-m3/mole (1.234E-002 Pa-m3/mole)
VP: 5.16E-007 mm Hg (source: MPBPVP)
WS: 1.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -4.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1182
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7410 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7739 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1137
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7730
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): 0.0219 Pa (0.000164 mm Hg)
Log Koa (Koawin est ): 8.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000137
Octanol/air (Koa) model: 0.00014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00493
Mackay model : 0.0109
Octanol/air (Koa) model: 0.0111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0316 E-12 cm3/molecule-sec
Half-Life = 338.424 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00789 (Junge-Pankow, Mackay avg)
0.0111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.69 L/kg (MCI method)
Log Koc: 1.356 (MCI method)
Koc : 1524 L/kg (Kow method)
Log Koc: 3.183 (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 = 2.733 (BCF = 540.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7391 days (HL = 5.485 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.171 (BCF = 1483)
Log BAF Arnot-Gobas method (upper trophic) = 3.196 (BAF = 1571)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 1.91E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 520 hours (21.67 days)
Half-Life from Model Lake : 5815 hours (242.3 days)
Removal In Wastewater Treatment:
Total removal: 63.64 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.03 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 8.12e+003 1000
Water 34.1 4.32e+003 1000
Soil 64.4 8.64e+003 1000
Sediment 0.106 3.89e+004 0
Persistence Time: 1.7e+003 hr