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CAS Number: 56-25-7
SMILES : O=C(OC(=O)C1(C(OC2C3)C3)C)C12C
CHEM : 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3a.alph
a.,4.beta.,7.beta.,7a.alpha.)-
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.71E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0129 (Modified Grain method)
MP (exp database): 218 deg C
Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)
: 1.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4138
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 30 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28318 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-008 atm-m3/mole (1.88E-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: 6.058E-009 atm-m3/mole (6.138E-004 Pa-m3/mole)
VP: 9.71E-005 mm Hg (source: MPBPVP)
WS: 4.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -6.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0611
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3327 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2480 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3303
Biowin6 (MITI Non-Linear Model): 0.1002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4099
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 7.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 5.36E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.000428
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8099 E-12 cm3/molecule-sec
Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.635 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.000428 (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 : 11.24 L/kg (Kow method)
Log Koc: 1.051 (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 = 0.473 (BCF = 2.974 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9291 days (HL = 0.1177 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.366 (BCF = 2.322)
Log BAF Arnot-Gobas method (upper trophic) = 0.366 (BAF = 2.322)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 1.86E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.409E+004 hours (1837 days)
Half-Life from Model Lake : 4.811E+005 hours (2.005E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.182 15.3 1000
Water 36.6 900 1000
Soil 63.1 1.8e+003 1000
Sediment 0.0874 8.1e+003 0
Persistence Time: 1.01e+003 hr