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CAS Number: 85-42-7
SMILES : O=C(OC(=O)C1CCCC2)C12
CHEM : 1,3-Isobenzofurandione, hexahydro-
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0535 (Modified Grain method)
VP (Pa, 25 deg C) : 7.14 (Modified Grain method)
MP (exp database): 32 deg C
Subcooled liquid VP: 0.0618 mm Hg (25 deg C, Mod-Grain method)
: 8.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1014
log Kow used: 2.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16156 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-005 atm-m3/mole (2.18E+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: 1.070E-005 atm-m3/mole (1.084E+000 Pa-m3/mole)
VP: 0.0535 mm Hg (source: MPBPVP)
WS: 1.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.17 (KowWin est)
Log Kaw used: -3.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.226
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6742
Biowin2 (Non-Linear Model) : 0.6941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8585 (weeks )
Biowin4 (Primary Survey Model) : 3.6253 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3573
Biowin6 (MITI Non-Linear Model): 0.2248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4349
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): 8.24 Pa (0.0618 mm Hg)
Log Koa (Koawin est ): 5.226
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.64E-007
Octanol/air (Koa) model: 4.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-005
Mackay model : 2.91E-005
Octanol/air (Koa) model: 3.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8168 E-12 cm3/molecule-sec
Half-Life = 1.569 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.829 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.11E-005 (Junge-Pankow, Mackay avg)
3.3E-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 : 46.43 L/kg (Kow method)
Log Koc: 1.667 (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 v3.00):
Log BCF from regression-based method = 1.101 (BCF = 12.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2066 days (HL = 0.6214 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.187 (BCF = 15.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.187 (BAF = 15.37)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 2.15E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.08 hours (1.462 days)
Half-Life from Model Lake : 486.8 hours (20.28 days)
Removal In Wastewater Treatment:
Total removal: 3.58 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 1.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.03 37.7 1000
Water 39.2 360 1000
Soil 56.6 720 1000
Sediment 0.0883 3.24e+003 0
Persistence Time: 352 hr