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CAS Num: 002051-78-7
SMILES : O=C(OCC=C)CCC
CHEM : BUTANOIC ACID, 2-PROPENYL ESTER
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 146.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 773 (Mean VP of Antoine & Grain methods)
MP (exp database): -80 deg C
BP (exp database): 142 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1233
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1435.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-004 atm-m3/mole (4.11E+001 Pa-m3/mole)
Group Method: 3.22E-004 atm-m3/mole (3.27E+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: 7.933E-004 atm-m3/mole (8.038E+001 Pa-m3/mole)
VP: 5.8 mm Hg (source: MPBPVP)
WS: 1.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -1.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.980
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) : 0.8418
Biowin6 (MITI Non-Linear Model): 0.9349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7858
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): 711 Pa (5.33 mm Hg)
Log Koa (Koawin est ): 3.980
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-009
Octanol/air (Koa) model: 2.34E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-007
Mackay model : 3.38E-007
Octanol/air (Koa) model: 1.88E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.4666 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.356 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):
2.45E-007 (Junge-Pankow, Mackay avg)
1.88E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 119.2 L/kg (Kow method)
Log Koc: 2.076 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.119 (BCF = 13.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3356 days (HL = 0.04618 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.901 (BCF = 7.97)
Log BAF Arnot-Gobas method (upper trophic) = 0.901 (BAF = 7.97)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.214 hours
Half-Life from Model Lake : 130 hours (5.416 days)
Removal In Wastewater Treatment:
Total removal: 15.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.15 percent
Total to Air: 12.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.24 6.31 1000
Water 36.4 360 1000
Soil 61.2 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 231 hr