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CAS Number: 115-28-6
SMILES : O=C(O)C(C(C(=C(C12CL)CL)CL)(C1(CL)CL)CL)C2C(=O)O
CHEM : Bicyclo 2.2.1 hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachlor
o-
MOL FOR: C9 H4 CL6 O4
MOL WT : 388.85
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-006 (Modified Grain method)
MP (exp database): 209 deg C
Subcooled liquid VP: 1.29E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.4
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6646 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.04E-014 atm-m3/mole (3.08E-009 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: 4.004E-010 atm-m3/mole (4.057E-005 Pa-m3/mole)
VP: 1.44E-008 mm Hg (source: MPBPVP)
WS: 18.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -11.906 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5123
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3936 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9939 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1519
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1979
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): 0.000172 Pa (1.29E-006 mm Hg)
Log Koa (Koawin est ): 15.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0174
Octanol/air (Koa) model: 273
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.387
Mackay model : 0.583
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1818 E-12 cm3/molecule-sec
Half-Life = 1.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.688 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):
0.485 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2404 L/kg (MCI method)
Log Koc: 3.381 (MCI method)
Koc : 78.08 L/kg (Kow method)
Log Koc: 1.893 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1349 days (HL = 13.64 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.162 (BCF = 145.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.166 (BAF = 146.7)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 3.04E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.798E+010 hours (1.582E+009 days)
Half-Life from Model Lake : 4.143E+011 hours (1.726E+010 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 1.46e-007 31.2 1000
Water 4.32 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.992 3.89e+004 0
Persistence Time: 7.9e+003 hr