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CAS Number: 104-28-9

SMILES : O=C(OCCOCC)C=Cc(ccc(OC)c1)c1

CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethoxyethyl ester

MOL FOR: C14 H18 O4

MOL WT : 250.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.65

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

Boiling Pt (deg C): 332.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000339 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0452 (Modified Grain method)

MP (exp database): -25 deg C

BP (exp database): 185.5 @ 2 mm Hg deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 127.4

log Kow used: 2.65 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 500 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1989)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 194.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.05E-009 atm-m3/mole (5.12E-004 Pa-m3/mole)

Group Method: 1.90E-009 atm-m3/mole (1.92E-004 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: 8.763E-007 atm-m3/mole (8.880E-002 Pa-m3/mole)

VP: 0.000339 mm Hg (source: MPBPVP)

WS: 127 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.65 (KowWin est)

Log Kaw used: -6.685 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.335

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5871

Biowin2 (Non-Linear Model) : 0.9132

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7195 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7830 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7023

Biowin6 (MITI Non-Linear Model): 0.6956

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3188

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0452 Pa (0.000339 mm Hg)

Log Koa (Koawin est ): 9.335

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

Mackay model : 6.64E-005

Octanol/air (Koa) model: 0.000531

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00239

Mackay model : 0.00528

Octanol/air (Koa) model: 0.0407

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.8061 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 58.4661 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.300 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.195 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):

0.00384 (Junge-Pankow, Mackay avg)

0.0407 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 207.7 L/kg (MCI method)

Log Koc: 2.317 (MCI method)

Koc : 195.3 L/kg (Kow method)

Log Koc: 2.291 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec

Kb Half-Life at pH 8: 325.074 days

Kb Half-Life at pH 7: 8.900 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.419 (BCF = 26.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8180 days (HL = 0.1521 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.418 (BCF = 26.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.418 (BAF = 26.2)

log Kow used: 2.65 (estimated)

Volatilization from Water:

Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.875E+005 hours (2.031E+004 days)

Half-Life from Model Lake : 5.319E+006 hours (2.216E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.60 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.50 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0139 3.91 1000

Water 14.9 900 1000

Soil 84.9 1.8e+003 1000

Sediment 0.181 8.1e+003 0

Persistence Time: 1.62e+003 hr

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