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CAS Number: 826-62-0
SMILES : O=C(OC(=O)C1C(C=CC23)C2)C13
CHEM : 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-
MOL FOR: C9 H8 O3
MOL WT : 164.16
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00106 (Modified Grain method)
VP (Pa, 25 deg C) : 0.142 (Modified Grain method)
MP (exp database): 164.5 deg C
Subcooled liquid VP: 0.029 mm Hg (25 deg C, Mod-Grain method)
: 3.86 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1731
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2766.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-005 atm-m3/mole (1.12E+000 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: 1.323E-007 atm-m3/mole (1.340E-002 Pa-m3/mole)
VP: 0.00106 mm Hg (source: MPBPVP)
WS: 1.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -3.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6694
Biowin2 (Non-Linear Model) : 0.6632
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8364 (weeks )
Biowin4 (Primary Survey Model) : 3.6109 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3056
Biowin6 (MITI Non-Linear Model): 0.0803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7268
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): 3.87 Pa (0.029 mm Hg)
Log Koa (Koawin est ): 5.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E-007
Octanol/air (Koa) model: 3.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.8E-005
Mackay model : 6.21E-005
Octanol/air (Koa) model: 3.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.1285 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.135 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):
4.5E-005 (Junge-Pankow, Mackay avg)
3.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 30.89 L/kg (Kow method)
Log Koc: 1.490 (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 = 0.886 (BCF = 7.693 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3981 days (HL = 0.3998 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.886 (BCF = 7.699)
Log BAF Arnot-Gobas method (upper trophic) = 0.886 (BAF = 7.699)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 68.89 hours (2.87 days)
Half-Life from Model Lake : 858.9 hours (35.79 days)
Removal In Wastewater Treatment:
Total removal: 2.74 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 0.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.162 1.04 1000
Water 40.4 360 1000
Soil 59.4 720 1000
Sediment 0.0909 3.24e+003 0
Persistence Time: 351 hr