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CAS Number: 56014-69-8
SMILES : O=C(OC(c1cccc2)=CC(C)C)c12
CHEM : 1(3H)-Isobenzofuranone, 3-(2-methylpropylidene)-, (E)-
MOL FOR: C12 H12 O2
MOL WT : 188.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000227 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0302 (Modified Grain method)
Subcooled liquid VP: 0.000555 mm Hg (25 deg C, Mod-Grain method)
: 0.074 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 408.5
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.589 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-004 atm-m3/mole (1.31E+001 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: 1.376E-007 atm-m3/mole (1.395E-002 Pa-m3/mole)
VP: 0.000227 mm Hg (source: MPBPVP)
WS: 409 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -2.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8321
Biowin2 (Non-Linear Model) : 0.9881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9234 (weeks )
Biowin4 (Primary Survey Model) : 3.8051 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4851
Biowin6 (MITI Non-Linear Model): 0.4965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2277
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): 0.074 Pa (0.000555 mm Hg)
Log Koa (Koawin est ): 4.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-005
Octanol/air (Koa) model: 1.3E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00146
Mackay model : 0.00323
Octanol/air (Koa) model: 1.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.8456 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.413 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.00235 (Junge-Pankow, Mackay avg)
1.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 610.8 L/kg (MCI method)
Log Koc: 2.786 (MCI method)
Koc : 163.9 L/kg (Kow method)
Log Koc: 2.215 (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 = 1.281 (BCF = 19.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4952 days (HL = 0.3197 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.379 (BCF = 23.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.379 (BAF = 23.93)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 0.00013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.579 hours
Half-Life from Model Lake : 197.7 hours (8.238 days)
Removal In Wastewater Treatment:
Total removal: 8.90 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 percent
Total to Air: 6.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.168 1.18 1000
Water 21.3 360 1000
Soil 78.1 720 1000
Sediment 0.494 3.24e+003 0
Persistence Time: 420 hr