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CAS Number: 1929-30-2

SMILES : CCOC(=O)C=Cc1ccc(OC)cc1

CHEM : ethyl 3-(4-methoxyphenyl)prop-2-enoate

MOL FOR: C12 H14 O3

MOL WT : 206.24

------------------------------ 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) = 2.93

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

Boiling Pt (deg C): 290.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00178 (Modified Grain method)

VP (Pa, 25 deg C) : 0.238 (Modified Grain method)

Subcooled liquid VP: 0.00324 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 128.1

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 101.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.25E-007 atm-m3/mole (3.29E-002 Pa-m3/mole)

Group Method: 8.88E-007 atm-m3/mole (9.00E-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: 3.771E-006 atm-m3/mole (3.821E-001 Pa-m3/mole)

VP: 0.00178 mm Hg (source: MPBPVP)

WS: 128 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (KowWin est)

Log Kaw used: -4.877 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.807

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9554

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8255 (weeks )

Biowin4 (Primary Survey Model) : 3.8563 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7330

Biowin6 (MITI Non-Linear Model): 0.7936

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5240

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): 0.432 Pa (0.00324 mm Hg)

Log Koa (Koawin est ): 7.807

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

Mackay model : 6.94E-006

Octanol/air (Koa) model: 1.57E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000251

Mackay model : 0.000555

Octanol/air (Koa) model: 0.00126

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.4484 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 45.1084 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.845 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):

0.000403 (Junge-Pankow, Mackay avg)

0.00126 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 255.3 L/kg (MCI method)

Log Koc: 2.407 (MCI method)

Koc : 343.6 L/kg (Kow method)

Log Koc: 2.536 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec

Kb Half-Life at pH 8: 1.939 years

Kb Half-Life at pH 7: 19.386 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.600 (BCF = 39.77 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6458 days (HL = 0.2261 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.655 (BCF = 45.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.655 (BAF = 45.15)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 8.88E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 948.3 hours (39.51 days)

Half-Life from Model Lake : 1.047E+004 hours (436.1 days)

Removal In Wastewater Treatment:

Total removal: 5.18 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 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 0.476 4.91 1000

Water 25.9 360 1000

Soil 73.4 720 1000

Sediment 0.297 3.24e+003 0

Persistence Time: 458 hr

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