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CAS Number: 72917-31-8
SMILES : CCCC=C1c2ccccc2C(=O)O1
CHEM : (3Z)-3-butylidene-2-benzofuran-1-one
MOL FOR: C12 H12 O2
MOL WT : 188.23
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0159 (Modified Grain method)
Subcooled liquid VP: 0.000365 mm Hg (25 deg C, Mod-Grain method)
: 0.0487 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 353.5
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.49 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 : 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: 8.337E-008 atm-m3/mole (8.448E-003 Pa-m3/mole)
VP: 0.000119 mm Hg (source: MPBPVP)
WS: 354 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -2.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9405
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2218 (weeks )
Biowin4 (Primary Survey Model) : 4.0742 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6342
Biowin6 (MITI Non-Linear Model): 0.7161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2074
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): 0.0487 Pa (0.000365 mm Hg)
Log Koa (Koawin est ): 4.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.16E-005
Octanol/air (Koa) model: 1.53E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00222
Mackay model : 0.00491
Octanol/air (Koa) model: 1.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.0360 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.410 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):
0.00356 (Junge-Pankow, Mackay avg)
1.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 179.2 L/kg (Kow method)
Log Koc: 2.253 (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 = 1.330 (BCF = 21.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4440 days (HL = 0.3597 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.449 (BCF = 28.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.449 (BAF = 28.12)
log Kow used: 2.52 (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: 9.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.92 percent
Total to Air: 6.05 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 21.1 360 1000
Soil 78.2 720 1000
Sediment 0.566 3.24e+003 0
Persistence Time: 422 hr