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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

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