SMILES : O=C(OCC)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, ethyl ester, (E)-
CAS NUM: 005837-78-5
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 149.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)
BP (exp database): 156 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1289
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5043.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.01E-004 atm-m3/mole
Group Method: 3.88E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.964E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -1.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8607
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
Biowin4 (Primary Survey Model) : 3.8918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7314
Biowin6 (MITI Non-Linear Model): 0.8567
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7217
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): 368 Pa (2.76 mm Hg)
Log Koa (Koawin est ): 4.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E-009
Octanol/air (Koa) model: 3.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.94E-007
Mackay model : 6.52E-007
Octanol/air (Koa) model: 2.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3487 E-12 cm3/molecule-sec
Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.968 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 36.12
Log Koc: 1.558
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
Kb Half-Life at pH 8: 11.238 years
Kb Half-Life at pH 7: 112.381 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.978 (BCF = 9.497)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.87 hours
Half-Life from Model Lake : 126.2 hours (5.257 days)
Removal In Wastewater Treatment:
Total removal: 17.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 14.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.861 2.53 1000
Water 32.2 360 1000
Soil 66.8 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 248 hr