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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

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