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CAS Number: 24615-84-7
SMILES : O=C(OCCC(=O)O)C=C
CHEM : 2-Propenoic acid, 2-carboxyethyl ester
MOL FOR: C6 H8 O4
MOL WT : 144.13
------------------------------ 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) = 0.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0174 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32 (Modified Grain method)
Subcooled liquid VP: 0.0291 mm Hg (25 deg C, Mod-Grain method)
: 3.88 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.877e+004
log Kow used: 0.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7659e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.13E-010 atm-m3/mole (9.25E-005 Pa-m3/mole)
Group Method: 6.14E-011 atm-m3/mole (6.23E-006 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: 4.189E-008 atm-m3/mole (4.245E-003 Pa-m3/mole)
VP: 0.0174 mm Hg (source: MPBPVP)
WS: 7.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.47 (KowWin est)
Log Kaw used: -7.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9258
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3855 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2543 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9257
Biowin6 (MITI Non-Linear Model): 0.9474
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0261
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): 3.88 Pa (0.0291 mm Hg)
Log Koa (Koawin est ): 7.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E-007
Octanol/air (Koa) model: 1.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.79E-005
Mackay model : 6.19E-005
Octanol/air (Koa) model: 0.00155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4247 E-12 cm3/molecule-sec
Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.330 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.49E-005 (Junge-Pankow, Mackay avg)
0.00155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.239 L/kg (Kow method)
Log Koc: 0.350 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.251E-002 L/mol-sec
Kb Half-Life at pH 8: 97.226 days
Kb Half-Life at pH 7: 2.662 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7965 days (HL = 0.01598 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.006 (BCF = 1.015)
Log BAF Arnot-Gobas method (upper trophic) = 0.006 (BAF = 1.015)
log Kow used: 0.47 (estimated)
Volatilization from Water:
Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.145E+007 hours (4.77E+005 days)
Half-Life from Model Lake : 1.249E+008 hours (5.204E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00202 18.3 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr