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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:
Acrylates
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