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CAS Number: 97-90-5
SMILES : O=C(OCCOC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 1,2-ethanediyl ester
MOL FOR: C10 H14 O4
MOL WT : 198.22
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 84.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.13E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): < -75 deg C
BP (exp database): 80.7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 580.5
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1969.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-007 atm-m3/mole (3.83E-002 Pa-m3/mole)
Group Method: 3.70E-007 atm-m3/mole (3.75E-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: 3.806E-002 atm-m3/mole (3.856E+003 Pa-m3/mole)
VP: 84.7 mm Hg (source: MPBPVP)
WS: 581 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -4.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.021
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0015
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0415 (weeks )
Biowin4 (Primary Survey Model) : 4.0197 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9343
Biowin6 (MITI Non-Linear Model): 0.9375
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7785
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): 1.09E+004 Pa (81.9 mm Hg)
Log Koa (Koawin est ): 7.021
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.75E-010
Octanol/air (Koa) model: 2.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.92E-009
Mackay model : 2.2E-008
Octanol/air (Koa) model: 0.000206
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9282 E-12 cm3/molecule-sec
Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.215 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
1.6E-008 (Junge-Pankow, Mackay avg)
0.000206 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.27 L/kg (MCI method)
Log Koc: 1.367 (MCI method)
Koc : 103.8 L/kg (Kow method)
Log Koc: 2.016 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.400E-002 L/mol-sec
Kb Half-Life at pH 8: 1.569 years
Kb Half-Life at pH 7: 15.688 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.124 (BCF = 13.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9536 days (HL = 0.01113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.532 (BCF = 3.408)
Log BAF Arnot-Gobas method (upper trophic) = 0.532 (BAF = 3.408)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 3.7E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2229 hours (92.89 days)
Half-Life from Model Lake : 2.444E+004 hours (1018 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.467 4.2 1000
Water 34.5 360 1000
Soil 64.9 720 1000
Sediment 0.0969 3.24e+003 0
Persistence Time: 408 hr