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CAS Number: 20962-70-3
SMILES : CC(=O)C(C(=O)OCC)CC(=C)C
CHEM : 4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
MOL FOR: C10 H16 O3
MOL WT : 184.24
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0793 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2225
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5459.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.28E-007 atm-m3/mole (4.34E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.640E-006 atm-m3/mole (8.754E-001 Pa-m3/mole)
VP: 0.0793 mm Hg (source: MPBPVP)
WS: 2.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -4.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8408
Biowin2 (Non-Linear Model) : 0.9823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9098 (weeks )
Biowin4 (Primary Survey Model) : 3.7887 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6873
Biowin6 (MITI Non-Linear Model): 0.7959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1164
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): 9.97 Pa (0.0748 mm Hg)
Log Koa (Koawin est ): 6.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.01E-007
Octanol/air (Koa) model: 5.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-005
Mackay model : 2.41E-005
Octanol/air (Koa) model: 4.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.4971 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.232 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.75E-005 (Junge-Pankow, Mackay avg)
4.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.68 L/kg (MCI method)
Log Koc: 1.294 (MCI method)
Koc : 88.24 L/kg (Kow method)
Log Koc: 1.946 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.728 (BCF = 5.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6659 days (HL = 0.02158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.405 (BCF = 2.542)
Log BAF Arnot-Gobas method (upper trophic) = 0.405 (BAF = 2.542)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 4.28E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1858 hours (77.42 days)
Half-Life from Model Lake : 2.038E+004 hours (849.4 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 0.432 3.74 1000
Water 35.7 360 1000
Soil 63.8 720 1000
Sediment 0.0948 3.24e+003 0
Persistence Time: 399 hr