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CAS Num: 063449-64-9
SMILES : O(CCC=CCC)C(OCCC=CCC)C
CHEM : 3-Hexene, 1,1 -[ethylidenebis(oxy)]bis-, (Z,Z)-
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 278.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.34 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.061
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.17 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.83E-004 atm-m3/mole (8.95E+001 Pa-m3/mole)
Group Method: 1.09E-004 atm-m3/mole (1.11E+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: 9.828E-004 atm-m3/mole (9.958E+001 Pa-m3/mole)
VP: 0.0101 mm Hg (source: MPBPVP)
WS: 3.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -1.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1619
Biowin2 (Non-Linear Model) : 0.0330
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2783 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0398 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3135
Biowin6 (MITI Non-Linear Model): 0.1717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8566
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): 1.4 Pa (0.0105 mm Hg)
Log Koa (Koawin est ): 6.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-006
Octanol/air (Koa) model: 3.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-005
Mackay model : 0.000171
Octanol/air (Koa) model: 2.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.8239 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 158.0238 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.812 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):
0.000124 (Junge-Pankow, Mackay avg)
2.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 845.2 L/kg (MCI method)
Log Koc: 2.927 (MCI method)
Koc : 2206 L/kg (Kow method)
Log Koc: 3.344 (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 = 2.771 (BCF = 589.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4345 days (HL = 2.719 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.964 (BCF = 919.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.972 (BAF = 937)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 0.000883 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.533 hours
Half-Life from Model Lake : 153.8 hours (6.408 days)
Removal In Wastewater Treatment:
Total removal: 71.20 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 61.36 percent
Total to Air: 9.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.19 0.666 1000
Water 22.7 208 1000
Soil 76.6 416 1000
Sediment 0.488 1.87e+003 0
Persistence Time: 235 hr