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CAS Num: 017369-59-4
SMILES : O=C(OC(c1cccc2)=CCC)c12
CHEM : 1(3H)-Isobenzofuranone, 3-propylidene-
MOL FOR: C11 H10 O2
MOL WT : 174.20
------------------------------ 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) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 318.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000299 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0399 (Modified Grain method)
Subcooled liquid VP: 0.000738 mm Hg (25 deg C, Mod-Grain method)
: 0.0984 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1087
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.76E-005 atm-m3/mole (9.89E+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: 6.305E-008 atm-m3/mole (6.388E-003 Pa-m3/mole)
VP: 0.000299 mm Hg (source: MPBPVP)
WS: 1.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -2.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.429
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8388
Biowin2 (Non-Linear Model) : 0.9902
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9544 (weeks )
Biowin4 (Primary Survey Model) : 3.8254 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6265
Biowin6 (MITI Non-Linear Model): 0.7111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4991
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): 0.0984 Pa (0.000738 mm Hg)
Log Koa (Koawin est ): 4.429
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-005
Octanol/air (Koa) model: 6.59E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0011
Mackay model : 0.00243
Octanol/air (Koa) model: 5.27E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.6724 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.431 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):
0.00177 (Junge-Pankow, Mackay avg)
5.27E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 96.02 L/kg (Kow method)
Log Koc: 1.982 (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 = 1.006 (BCF = 10.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6173 days (HL = 0.2414 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.3)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 9.76E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.264 hours
Half-Life from Model Lake : 211.7 hours (8.822 days)
Removal In Wastewater Treatment:
Total removal: 6.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 4.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.166 1.18 1000
Water 22.4 360 1000
Soil 77.1 720 1000
Sediment 0.366 3.24e+003 0
Persistence Time: 419 hr