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CAS Number: 79947-84-5
SMILES : CCCCOC(=O)C=CCC
CHEM : butyl pent-2-enoate
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.418 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 55.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 158.9
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 315.43 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-004 atm-m3/mole (4.56E+001 Pa-m3/mole)
Group Method: 2.08E-004 atm-m3/mole (2.11E+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: 5.408E-004 atm-m3/mole (5.479E+001 Pa-m3/mole)
VP: 0.418 mm Hg (source: MPBPVP)
WS: 159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -1.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.835
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0642
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5908 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3894 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8020
Biowin6 (MITI Non-Linear Model): 0.9068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1702
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): 50.9 Pa (0.382 mm Hg)
Log Koa (Koawin est ): 4.835
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-008
Octanol/air (Koa) model: 1.68E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.13E-006
Mackay model : 4.71E-006
Octanol/air (Koa) model: 1.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.4085 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 28.0685 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.42E-006 (Junge-Pankow, Mackay avg)
1.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 375.2 L/kg (Kow method)
Log Koc: 2.574 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec
Kb Half-Life at pH 8: 2.929 years
Kb Half-Life at pH 7: 29.295 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.715 (BCF = 51.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8911 days (HL = 0.1285 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.579 (BCF = 37.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.579 (BAF = 37.94)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.794 hours
Half-Life from Model Lake : 157.1 hours (6.546 days)
Removal In Wastewater Treatment:
Total removal: 14.94 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.18 percent
Total to Air: 8.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.09 8.36 1000
Water 27.3 208 1000
Soil 70.5 416 1000
Sediment 0.151 1.87e+003 0
Persistence Time: 233 hr