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CAS Number: 85554-70-7
SMILES : CCC=CCCOC(=O)CCC(=O)(C)
CHEM : [(Z)-hex-3-enyl] 4-oxopentanoate
MOL FOR: C11 H18 O3
MOL WT : 198.26
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0079 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05 (Modified Grain method)
Subcooled liquid VP: 0.00984 mm Hg (25 deg C, Mod-Grain method)
: 1.31 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 813
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1324.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E-007 atm-m3/mole (5.76E-002 Pa-m3/mole)
Group Method: 3.08E-008 atm-m3/mole (3.12E-003 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: 2.535E-006 atm-m3/mole (2.568E-001 Pa-m3/mole)
VP: 0.0079 mm Hg (source: MPBPVP)
WS: 813 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -4.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9426
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1771 (weeks )
Biowin4 (Primary Survey Model) : 4.0375 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8441
Biowin6 (MITI Non-Linear Model): 0.9109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1221
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): 1.31 Pa (0.00984 mm Hg)
Log Koa (Koawin est ): 6.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.29E-006
Octanol/air (Koa) model: 1.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.26E-005
Mackay model : 0.000183
Octanol/air (Koa) model: 9.27E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.5810 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 70.1810 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000133 (Junge-Pankow, Mackay avg)
9.27E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.43 L/kg (MCI method)
Log Koc: 1.648 (MCI method)
Koc : 152.6 L/kg (Kow method)
Log Koc: 2.183 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.478E-002 L/mol-sec
Kb Half-Life at pH 8: 230.665 days
Kb Half-Life at pH 7: 6.315 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.011 (BCF = 10.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5170 days (HL = 0.03041 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.714 (BCF = 5.181)
Log BAF Arnot-Gobas method (upper trophic) = 0.714 (BAF = 5.181)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 3.08E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.677E+004 hours (1115 days)
Half-Life from Model Lake : 2.921E+005 hours (1.217E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.124 1.4 1000
Water 29.5 360 1000
Soil 70.3 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 461 hr