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CAS Number: 103-61-7

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

CHEM : Butanoic acid, 3-phenyl-2-propenyl ester

MOL FOR: C13 H16 O2

MOL WT : 204.27

------------------------------ 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) = 3.83

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

Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00238 (Modified Grain method)

VP (Pa, 25 deg C) : 0.317 (Modified Grain method)

Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 22.29

log Kow used: 3.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17.963 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 : 1.82E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)

Group Method: 5.60E-006 atm-m3/mole (5.68E-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: 2.870E-005 atm-m3/mole (2.908E+000 Pa-m3/mole)

VP: 0.00238 mm Hg (source: MPBPVP)

WS: 22.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.83 (KowWin est)

Log Kaw used: -3.128 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.958

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9526

Biowin2 (Non-Linear Model) : 0.9975

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9100 (weeks )

Biowin4 (Primary Survey Model) : 3.7869 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6503

Biowin6 (MITI Non-Linear Model): 0.7389

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6003

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): 0.445 Pa (0.00334 mm Hg)

Log Koa (Koawin est ): 6.958

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

Mackay model : 6.74E-006

Octanol/air (Koa) model: 2.23E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000243

Mackay model : 0.000539

Octanol/air (Koa) model: 0.000178

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.3998 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 68.9998 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.860 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):

0.000391 (Junge-Pankow, Mackay avg)

0.000178 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1324 L/kg (MCI method)

Log Koc: 3.122 (MCI method)

Koc : 950.6 L/kg (Kow method)

Log Koc: 2.978 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.194 (BCF = 156.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8279 days (HL = 0.1486 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.766 (BCF = 58.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.766 (BAF = 58.4)

log Kow used: 3.83 (estimated)

Volatilization from Water:

Henry LC: 5.6E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 150.9 hours (6.287 days)

Half-Life from Model Lake : 1766 hours (73.58 days)

Removal In Wastewater Treatment:

Total removal: 23.16 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.66 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 0.211 2.05 1000

Water 24.4 360 1000

Soil 74.3 720 1000

Sediment 1.1 3.24e+003 0

Persistence Time: 462 hr

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