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CAS Num: 057582-46-4

SMILES : CC(=O)CC(=O)OCC=Cc1ccccc1

CHEM :

MOL FOR: C13 H14 O3

MOL WT : 218.25

------------------------------ 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) = 1.78

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 318.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 74.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000254 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0339 (Modified Grain method)

Subcooled liquid VP: 0.000746 mm Hg (25 deg C, Mod-Grain method)

: 0.0994 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1060

log Kow used: 1.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 753.03 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 : 6.94E-009 atm-m3/mole (7.03E-004 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: 6.881E-008 atm-m3/mole (6.972E-003 Pa-m3/mole)

VP: 0.000254 mm Hg (source: MPBPVP)

WS: 1.06E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.78 (KowWin est)

Log Kaw used: -6.547 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.327

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9527

Biowin2 (Non-Linear Model) : 0.9952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8566 (weeks )

Biowin4 (Primary Survey Model) : 3.7445 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6770

Biowin6 (MITI Non-Linear Model): 0.7390

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1824

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): 0.0995 Pa (0.000746 mm Hg)

Log Koa (Koawin est ): 8.327

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.02E-005

Octanol/air (Koa) model: 5.21E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00109

Mackay model : 0.00241

Octanol/air (Koa) model: 0.00415

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.0467 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 67.6467 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.138 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00175 (Junge-Pankow, Mackay avg)

0.00415 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 150.7 L/kg (MCI method)

Log Koc: 2.178 (MCI method)

Koc : 109.6 L/kg (Kow method)

Log Koc: 2.040 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.546E+000 L/mol-sec

Kb Half-Life at pH 8: 5.190 days

Kb Half-Life at pH 7: 51.902 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.842 (BCF = 6.948 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6979 days (HL = 0.02005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.484 (BCF = 3.045)

Log BAF Arnot-Gobas method (upper trophic) = 0.484 (BAF = 3.045)

log Kow used: 1.78 (estimated)

Volatilization from Water:

Henry LC: 6.94E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.246E+005 hours (5193 days)

Half-Life from Model Lake : 1.36E+006 hours (5.666E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.09 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0789 2.07 1000

Water 21.5 360 1000

Soil 78.2 720 1000

Sediment 0.167 3.24e+003 0

Persistence Time: 604 hr

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