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CAS Num: 084434-20-8
SMILES : CC(=O)CC(=O)OCCC=CCC
CHEM : Butanoic acid, 3-oxo-, 3-hexenyl ester, (Z)-
MOL FOR: C10 H16 O3
MOL WT : 184.24
------------------------------ 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) = 1.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0236 (Modified Grain method)
VP (Pa, 25 deg C) : 3.15 (Modified Grain method)
Subcooled liquid VP: 0.0236 mm Hg (25 deg C, Mod-Grain method)
: 3.15 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2511
log Kow used: 1.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4238.3 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: 2.278E-006 atm-m3/mole (2.309E-001 Pa-m3/mole)
VP: 0.0236 mm Hg (source: MPBPVP)
WS: 2.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.55 (KowWin est)
Log Kaw used: -4.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9493
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2081 (weeks )
Biowin4 (Primary Survey Model) : 4.0577 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8364
Biowin6 (MITI Non-Linear Model): 0.9089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0961
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): 3.15 Pa (0.0236 mm Hg)
Log Koa (Koawin est ): 6.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53E-007
Octanol/air (Koa) model: 4.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.44E-005
Mackay model : 7.63E-005
Octanol/air (Koa) model: 3.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.8074 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.4074 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.876 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):
5.54E-005 (Junge-Pankow, Mackay avg)
3.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.38 L/kg (MCI method)
Log Koc: 1.387 (MCI method)
Koc : 81.74 L/kg (Kow method)
Log Koc: 1.912 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.197E-001 L/mol-sec
Kb Half-Life at pH 8: 19.115 days
Kb Half-Life at pH 7: 191.153 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.687 (BCF = 4.865 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6561 days (HL = 0.02207 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.376 (BCF = 2.379)
Log BAF Arnot-Gobas method (upper trophic) = 0.376 (BAF = 2.379)
log Kow used: 1.55 (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: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.171 1.41 1000
Water 34.8 360 1000
Soil 65 720 1000
Sediment 0.0991 3.24e+003 0
Persistence Time: 400 hr