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CAS Num: 067633-96-9
SMILES : O=C(OC)OCCC=CCC
CHEM : Carbonic acid, 3-hexenyl methyl ester, (Z)-
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 213.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -60.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.187 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 537.8
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 681.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-003 atm-m3/mole (2.28E+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: 7.238E-005 atm-m3/mole (7.334E+000 Pa-m3/mole)
VP: 0.187 mm Hg (source: MPBPVP)
WS: 538 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -1.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7807
Biowin2 (Non-Linear Model) : 0.9312
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1479 (weeks )
Biowin4 (Primary Survey Model) : 3.8886 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4029
Biowin6 (MITI Non-Linear Model): 0.3414
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2901
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 23.1 Pa (0.173 mm Hg)
Log Koa (Koawin est ): 3.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-007
Octanol/air (Koa) model: 7.87E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.7E-006
Mackay model : 1.04E-005
Octanol/air (Koa) model: 6.3E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.7058 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.3058 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.879 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):
7.55E-006 (Junge-Pankow, Mackay avg)
6.3E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 57.84 L/kg (MCI method)
Log Koc: 1.762 (MCI method)
Koc : 115.4 L/kg (Kow method)
Log Koc: 2.062 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.299 (BCF = 19.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3878 days (HL = 0.4095 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.423 (BCF = 26.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.423 (BAF = 26.51)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 0.00225 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.611 hours
Half-Life from Model Lake : 123 hours (5.127 days)
Removal In Wastewater Treatment:
Total removal: 48.65 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.98 percent
Total to Air: 46.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.27 1.41 1000
Water 55.4 360 1000
Soil 43.1 720 1000
Sediment 0.233 3.24e+003 0
Persistence Time: 119 hr