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CAS Num: 001866-31-5

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

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

MOL FOR: C12 H12 O2

MOL WT : 188.23

------------------------------ 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) = 3.20

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

Boiling Pt (deg C): 272.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.74E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00233 (Modified Grain method)

MP (exp database): 268 dec deg C

Subcooled liquid VP: 0.00813 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 92.3

log Kow used: 3.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 58.976 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 : 5.44E-006 atm-m3/mole (5.51E-001 Pa-m3/mole)

Group Method: 1.12E-006 atm-m3/mole (1.13E-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: 4.669E-008 atm-m3/mole (4.731E-003 Pa-m3/mole)

VP: 1.74E-005 mm Hg (source: MPBPVP)

WS: 92.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (KowWin est)

Log Kaw used: -3.653 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.853

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9602

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9454 (weeks )

Biowin4 (Primary Survey Model) : 3.8100 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6173

Biowin6 (MITI Non-Linear Model): 0.6706

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4073

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): 1.08 Pa (0.00813 mm Hg)

Log Koa (Koawin est ): 6.853

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

Mackay model : 2.77E-006

Octanol/air (Koa) model: 1.75E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0001

Mackay model : 0.000221

Octanol/air (Koa) model: 0.00014

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.3676 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 52.0276 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.467 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000161 (Junge-Pankow, Mackay avg)

0.00014 (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 : 426.1 L/kg (Kow method)

Log Koc: 2.630 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec

Kb Half-Life at pH 8: 246.821 days

Kb Half-Life at pH 7: 6.758 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.780 (BCF = 60.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9765 days (HL = 0.1056 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.88)

log Kow used: 3.20 (estimated)

Volatilization from Water:

Henry LC: 1.12E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 718.6 hours (29.94 days)

Half-Life from Model Lake : 7954 hours (331.4 days)

Removal In Wastewater Treatment:

Total removal: 7.86 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.65 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.353 3.65 1000

Water 24.8 360 1000

Soil 74.2 720 1000

Sediment 0.665 3.24e+003 0

Persistence Time: 466 hr

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