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CAS Num: 000097-63-2
SMILES : O=C(OCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, ethyl ester
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.77
Log Kow (Exper. database match) = 1.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 117.73 (Adapted Stein & Brown method)
Melting Pt (deg C): -67.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 117 deg C
VP (exp database): 2.06E+01 mm Hg (2.75E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2321
log Kow used: 1.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5400 mg/L (25 deg C)
Exper. Ref: ULLMANN'S ENCYCL; A21:159
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7234.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-004 atm-m3/mole (1.95E+001 Pa-m3/mole)
Group Method: 3.97E-004 atm-m3/mole (4.02E+001 Pa-m3/mole)
Exper Database: 5.73E-04 atm-m3/mole (5.81E+001 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: 1.158E-003 atm-m3/mole (1.174E+002 Pa-m3/mole)
VP: 17.9 mm Hg (source: MPBPVP)
WS: 2.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (exp database)
Log Kaw used: -1.630 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8674
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
Biowin4 (Primary Survey Model) : 3.9120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7789
Biowin6 (MITI Non-Linear Model): 0.9004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7277
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): 2.75E+003 Pa (20.6 mm Hg)
Log Koa (Koawin est ): 3.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E-009
Octanol/air (Koa) model: 9.12E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.95E-008
Mackay model : 8.74E-008
Octanol/air (Koa) model: 7.3E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7877 E-12 cm3/molecule-sec
Half-Life = 0.541 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.486 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
6.34E-008 (Junge-Pankow, Mackay avg)
7.3E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.66 L/kg (MCI method)
Log Koc: 1.222 (MCI method)
Koc : 85.62 L/kg (Kow method)
Log Koc: 1.933 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec
Kb Half-Life at pH 8: 6.834 years
Kb Half-Life at pH 7: 68.343 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.947 (BCF = 8.851 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2820 days (HL = 0.05224 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.764 (BCF = 5.808)
Log BAF Arnot-Gobas method (upper trophic) = 0.764 (BAF = 5.808)
log Kow used: 1.94 (expkow database)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.182 hours
Half-Life from Model Lake : 113.4 hours (4.725 days)
Removal In Wastewater Treatment:
Total removal: 21.74 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.77 percent
Total to Air: 19.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.93 8.44 1000
Water 49.4 360 1000
Soil 45.6 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 156 hr