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CAS Number: 115-27-5
SMILES : O=C(OC(=O)C1C(C(=C(C23CL)CL)CL)(C3(CL)CL)CL)C12
CHEM : 4,7-Methanoisobenzofuran-1,3-dione, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-
tetrahydro-
MOL FOR: C9 H2 CL6 O3
MOL WT : 370.83
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 352.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.46E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.62E-005 (Modified Grain method)
MP (exp database): 233 deg C
Subcooled liquid VP: 0.000112 mm Hg (25 deg C, Mod-Grain method)
: 0.015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8637
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5197 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.83E-008 atm-m3/mole (8.95E-003 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: 3.649E-007 atm-m3/mole (3.698E-002 Pa-m3/mole)
VP: 6.46E-007 mm Hg (source: MPBPVP)
WS: 0.864 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -5.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.812
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6491
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7042 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2487 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1568
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1757
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): 0.0149 Pa (0.000112 mm Hg)
Log Koa (Koawin est ): 9.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000201
Octanol/air (Koa) model: 0.00159
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0072
Mackay model : 0.0158
Octanol/air (Koa) model: 0.113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4570 E-12 cm3/molecule-sec
Half-Life = 1.960 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.521 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec
Half-Life = 320.239 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0115 (Junge-Pankow, Mackay avg)
0.113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.71 L/kg (MCI method)
Log Koc: 1.620 (MCI method)
Koc : 765.1 L/kg (Kow method)
Log Koc: 2.884 (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 = 2.548 (BCF = 353.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7962 days (HL = 6.255 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.091 (BCF = 1233)
Log BAF Arnot-Gobas method (upper trophic) = 3.108 (BAF = 1282)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 8.83E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.277E+004 hours (532.1 days)
Half-Life from Model Lake : 1.395E+005 hours (5811 days)
Removal In Wastewater Treatment:
Total removal: 49.06 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.59 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 0.295 46.8 1000
Water 25.4 4.32e+003 1000
Soil 74.2 8.64e+003 1000
Sediment 0.104 3.89e+004 0
Persistence Time: 2.34e+003 hr