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CAS Number: 53282-26-1

SMILES : O=C(OCC)C=Cc1ccco1

CHEM : ethyl (Z)-3-furan-2-ylprop-2-enoate

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 2.22

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

Boiling Pt (deg C): 226.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0943 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 818.1

log Kow used: 2.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1893.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 5.48E-006 atm-m3/mole (5.56E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 2.520E-005 atm-m3/mole (2.554E+000 Pa-m3/mole)

VP: 0.0943 mm Hg (source: MPBPVP)

WS: 818 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.22 (KowWin est)

Log Kaw used: -3.650 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.870

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8426

Biowin2 (Non-Linear Model) : 0.9912

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9721 (weeks )

Biowin4 (Primary Survey Model) : 3.8369 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6484

Biowin6 (MITI Non-Linear Model): 0.7390

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5210

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): 11.8 Pa (0.0885 mm Hg)

Log Koa (Koawin est ): 5.870

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

Mackay model : 2.54E-007

Octanol/air (Koa) model: 1.82E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.18E-006

Mackay model : 2.03E-005

Octanol/air (Koa) model: 1.46E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.4780 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 62.1380 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.158 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.066 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]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.48E-005 (Junge-Pankow, Mackay avg)

1.46E-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 : 122.3 L/kg (Kow method)

Log Koc: 2.087 (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 = 1.130 (BCF = 13.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1331 days (HL = 0.07361 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.008 (BCF = 10.19)

Log BAF Arnot-Gobas method (upper trophic) = 1.008 (BAF = 10.19)

log Kow used: 2.22 (estimated)

Volatilization from Water:

Henry LC: 5.48E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 139 hours (5.793 days)

Half-Life from Model Lake : 1625 hours (67.71 days)

Removal In Wastewater Treatment:

Total removal: 2.81 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.40 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.388 3.7 1000

Water 26.2 360 1000

Soil 73.2 720 1000

Sediment 0.267 3.24e+003 0

Persistence Time: 447 hr

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