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CAS Number: 4431-01-0
SMILES : CCCC=C1C2=C(C=CCC2)C(=O)O1
CHEM : 3-butylidene-4,5-dihydro-2-benzofuran-1-one
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000167 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0223 (Modified Grain method)
Subcooled liquid VP: 0.00049 mm Hg (25 deg C, Mod-Grain method)
: 0.0653 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 125.7
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72.391 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-003 atm-m3/mole (1.18E+002 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: 3.326E-007 atm-m3/mole (3.370E-002 Pa-m3/mole)
VP: 0.000167 mm Hg (source: MPBPVP)
WS: 126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -1.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9396
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2173 (weeks )
Biowin4 (Primary Survey Model) : 4.0713 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6472
Biowin6 (MITI Non-Linear Model): 0.7144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2020
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): 0.0653 Pa (0.00049 mm Hg)
Log Koa (Koawin est ): 4.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.59E-005
Octanol/air (Koa) model: 5.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00166
Mackay model : 0.00366
Octanol/air (Koa) model: 4.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.4901 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.934 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec
Half-Life = 0.032 Days (at 7E11 mol/cm3)
Half-Life = 46.670 Min
Fraction sorbed to airborne particulates (phi):
0.00266 (Junge-Pankow, Mackay avg)
4.44E-007 (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 : 343.2 L/kg (Kow method)
Log Koc: 2.535 (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 = 1.669 (BCF = 46.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3886 days (HL = 0.4087 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.832 (BCF = 67.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.832 (BAF = 67.91)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 0.00116 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.104 hours
Half-Life from Model Lake : 138.6 hours (5.775 days)
Removal In Wastewater Treatment:
Total removal: 35.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 4.81 percent
Total to Air: 30.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.127 0.549 1000
Water 20 360 1000
Soil 79.3 720 1000
Sediment 0.538 3.24e+003 0
Persistence Time: 337 hr