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CAS Num: 000087-41-2
SMILES : O=C(OCc1cccc2)c12
CHEM : 1(3H)-Isobenzofuranone
MOL FOR: C8 H6 O2
MOL WT : 134.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.71
Log Kow (Exper. database match) = 0.80
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00111 (Modified Grain method)
VP (Pa, 25 deg C) : 0.148 (Modified Grain method)
MP (exp database): 75 deg C
BP (exp database): 290 deg C
VP (exp database): 2.00E-03 mm Hg (2.67E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00625 mm Hg (25 deg C, exp database VP )
: 0.833 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.836e+004
log Kow used: 0.80 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2104.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-005 atm-m3/mole (1.29E+000 Pa-m3/mole)
Group Method: 1.07E-006 atm-m3/mole (1.08E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.067E-008 atm-m3/mole (1.081E-003 Pa-m3/mole)
VP: 0.00111 mm Hg (source: MPBPVP)
WS: 1.84E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (exp database)
Log Kaw used: -3.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8579
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0430 (weeks )
Biowin4 (Primary Survey Model) : 3.8832 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6340
Biowin6 (MITI Non-Linear Model): 0.8108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6189
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.833 Pa (0.00625 mm Hg)
Log Koa (Koawin est ): 4.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.6E-006
Octanol/air (Koa) model: 2.99E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00013
Mackay model : 0.000288
Octanol/air (Koa) model: 2.39E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.5227 E-12 cm3/molecule-sec
Half-Life = 4.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 50.880 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000209 (Junge-Pankow, Mackay avg)
2.39E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.02 L/kg (MCI method)
Log Koc: 1.845 (MCI method)
Koc : 20.05 L/kg (Kow method)
Log Koc: 1.302 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5969 days (HL = 0.0253 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.087 (BCF = 1.222)
Log BAF Arnot-Gobas method (upper trophic) = 0.087 (BAF = 1.222)
log Kow used: 0.80 (expkow database)
Volatilization from Water:
Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 634.9 hours (26.45 days)
Half-Life from Model Lake : 7024 hours (292.6 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.58 102 1000
Water 27.3 360 1000
Soil 69 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 485 hr