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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:
Acrylates
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