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CAS Number: 74638-19-0
SMILES : O=C(CC=CCC)OCCC=CCC
CHEM : (3Z)-hex-3-en-1-yl (3E)-hex-3-enoate
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0173 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.31 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.588
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.47 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.76E+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: 5.203E-004 atm-m3/mole (5.272E+001 Pa-m3/mole)
VP: 0.0173 mm Hg (source: MPBPVP)
WS: 8.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0451
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5023 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3316 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7446
Biowin6 (MITI Non-Linear Model): 0.8328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0492
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): 2.29 Pa (0.0172 mm Hg)
Log Koa (Koawin est ): 5.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-006
Octanol/air (Koa) model: 7.91E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-005
Mackay model : 0.000105
Octanol/air (Koa) model: 6.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.2790 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 133.4790 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.59E-005 (Junge-Pankow, Mackay avg)
6.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 1867 L/kg (Kow method)
Log Koc: 3.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.532E-001 L/mol-sec
Kb Half-Life at pH 8: 52.358 days
Kb Half-Life at pH 7: 1.433 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.546 (BCF = 351.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3852 days (HL = 0.4119 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.213 (BAF = 163.2)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.901 hours
Half-Life from Model Lake : 138.2 hours (5.759 days)
Removal In Wastewater Treatment:
Total removal: 65.00 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 41.71 percent
Total to Air: 22.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.245 0.711 1000
Water 24.2 208 1000
Soil 75.1 416 1000
Sediment 0.456 1.87e+003 0
Persistence Time: 212 hr