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CAS Num: 061792-12-9

SMILES : O=C(OCC=Cc(cccc1)c1)C(=CC)C

CHEM : 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propenyl ester, (E,?)-

MOL FOR: C14 H16 O2

MOL WT : 216.28

------------------------------ 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) = 4.16

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

Boiling Pt (deg C): 305.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00132 (Modified Grain method)

VP (Pa, 25 deg C) : 0.177 (Modified Grain method)

Subcooled liquid VP: 0.00148 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 10.04

log Kow used: 4.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.079 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.34E-005 atm-m3/mole (1.35E+000 Pa-m3/mole)

Group Method: 6.89E-006 atm-m3/mole (6.99E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.741E-005 atm-m3/mole (3.791E+000 Pa-m3/mole)

VP: 0.00132 mm Hg (source: MPBPVP)

WS: 10 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.16 (KowWin est)

Log Kaw used: -3.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.421

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9468

Biowin2 (Non-Linear Model) : 0.9970

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8834 (weeks )

Biowin4 (Primary Survey Model) : 3.7695 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5223

Biowin6 (MITI Non-Linear Model): 0.4707

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3952

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): 0.197 Pa (0.00148 mm Hg)

Log Koa (Koawin est ): 7.421

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

Mackay model : 1.52E-005

Octanol/air (Koa) model: 6.47E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000549

Mackay model : 0.00121

Octanol/air (Koa) model: 0.000517

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.4146 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 98.0146 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.218750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.307 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000882 (Junge-Pankow, Mackay avg)

0.000517 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2167 L/kg (MCI method)

Log Koc: 3.336 (MCI method)

Koc : 1447 L/kg (Kow method)

Log Koc: 3.161 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec

Kb Half-Life at pH 8: 3.917 years

Kb Half-Life at pH 7: 39.173 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.413 (BCF = 259.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4610 days (HL = 0.346 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.128 (BCF = 134.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.128 (BAF = 134.3)

log Kow used: 4.16 (estimated)

Volatilization from Water:

Henry LC: 6.89E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 126.5 hours (5.27 days)

Half-Life from Model Lake : 1503 hours (62.62 days)

Removal In Wastewater Treatment:

Total removal: 38.05 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 37.43 percent

Total to Air: 0.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.12 1.15 1000

Water 24 360 1000

Soil 74.2 720 1000

Sediment 1.69 3.24e+003 0

Persistence Time: 464 hr

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