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CAS Number: 1617-18-1
SMILES : O=C(OCC)CC=C
CHEM : 3-BUTENOIC ACID, ETHYL ESTER
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 124.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.18E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 119 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3649
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4401.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-004 atm-m3/mole (3.10E+001 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: 6.750E-004 atm-m3/mole (6.840E+001 Pa-m3/mole)
VP: 16.4 mm Hg (source: MPBPVP)
WS: 3.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -1.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.613
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) : 0.8341
Biowin6 (MITI Non-Linear Model): 0.9334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7598
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): 2.04E+003 Pa (15.3 mm Hg)
Log Koa (Koawin est ): 3.613
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-009
Octanol/air (Koa) model: 1.01E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-008
Mackay model : 1.18E-007
Octanol/air (Koa) model: 8.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.2512 E-12 cm3/molecule-sec
Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.543 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):
8.54E-008 (Junge-Pankow, Mackay avg)
8.06E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 63.88 L/kg (Kow method)
Log Koc: 1.805 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec
Kb Half-Life at pH 8: 40.783 days
Kb Half-Life at pH 7: 1.117 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.795 (BCF = 6.241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4747 days (HL = 0.03352 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.540 (BCF = 3.471)
Log BAF Arnot-Gobas method (upper trophic) = 0.540 (BAF = 3.471)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 0.000306 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.134 hours
Half-Life from Model Lake : 123.8 hours (5.158 days)
Removal In Wastewater Treatment:
Total removal: 14.23 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.76 percent
Total to Air: 12.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.7 6.51 1000
Water 42.2 360 1000
Soil 55 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 204 hr