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CAS Num: 000103-26-4

SMILES : O=C(OC)C=Cc(cccc1)c1

CHEM : 2-Propenoic acid, 3-phenyl-, methyl ester

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ 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) = 2.36

Log Kow (Exper. database match) = 2.62

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 239.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0124 (Modified Grain method)

VP (Pa, 25 deg C) : 1.65 (Modified Grain method)

MP (exp database): 36 deg C

BP (exp database): 260.4 deg C

VP (exp database): 3.45E-02 mm Hg (4.60E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0443 mm Hg (25 deg C, exp database VP )

: 5.91 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 387.1

log Kow used: 2.62 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 582.43 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 4.14E-006 atm-m3/mole (4.20E-001 Pa-m3/mole)

Group Method: 8.10E-007 atm-m3/mole (8.21E-002 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: 6.836E-006 atm-m3/mole (6.927E-001 Pa-m3/mole)

VP: 0.0124 mm Hg (source: MPBPVP)

WS: 387 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.62 (exp database)

Log Kaw used: -3.771 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.391

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9726

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0030 (weeks )

Biowin4 (Primary Survey Model) : 3.8476 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6272

Biowin6 (MITI Non-Linear Model): 0.7245

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5223

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): 5.91 Pa (0.0443 mm Hg)

Log Koa (Koawin est ): 6.391

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

Mackay model : 5.08E-007

Octanol/air (Koa) model: 6.04E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.83E-005

Mackay model : 4.06E-005

Octanol/air (Koa) model: 4.83E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.7908 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 24.4508 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.249 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.95E-005 (Junge-Pankow, Mackay avg)

4.83E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 218.7 L/kg (MCI method)

Log Koc: 2.340 (MCI method)

Koc : 203.6 L/kg (Kow method)

Log Koc: 2.309 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec

Kb Half-Life at pH 8: 1.831 years

Kb Half-Life at pH 7: 18.310 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.396 (BCF = 24.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1645 days (HL = 0.06847 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.213 (BCF = 16.33)

Log BAF Arnot-Gobas method (upper trophic) = 1.213 (BAF = 16.33)

log Kow used: 2.62 (expkow database)

Volatilization from Water:

Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 921.8 hours (38.41 days)

Half-Life from Model Lake : 1.016E+004 hours (423.5 days)

Removal In Wastewater Treatment:

Total removal: 3.53 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.38 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.737 8.12 1000

Water 25.9 360 1000

Soil 73.1 720 1000

Sediment 0.264 3.24e+003 0

Persistence Time: 462 hr

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