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CAS Number: 85617-81-8

SMILES : O=C(OCCCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC

CHEM :

MOL FOR: C40 H76 O2

MOL WT : 589.05

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 18.11

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 599.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 249.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.73E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 3.64E-011 (Modified Grain method)

Subcooled liquid VP: 7.46E-011 mm Hg (25 deg C, Mod-Grain method)

: 9.94E-009 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.437e-014

log Kow used: 18.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.8905e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.84E+000 atm-m3/mole (4.91E+005 Pa-m3/mole)

Group Method: 2.74E+000 atm-m3/mole (2.78E+005 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: 3.287E+000 atm-m3/mole (3.331E+005 Pa-m3/mole)

VP: 2.73E-013 mm Hg (source: MPBPVP)

WS: 6.44E-014 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 18.11 (KowWin est)

Log Kaw used: 2.296 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.814

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8582

Biowin2 (Non-Linear Model) : 0.9177

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6343 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7650 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9598

Biowin6 (MITI Non-Linear Model): 0.9083

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7769

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): 9.95E-009 Pa (7.46E-011 mm Hg)

Log Koa (Koawin est ): 15.814

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 302

Octanol/air (Koa) model: 1.6E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 157.5479 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 172.7479 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.815 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.743 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):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 10.150 (MCI method)

Koc : 7.528E+010 L/kg (Kow method)

Log Koc: 10.877 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec

Kb Half-Life at pH 8: 2.040 years

Kb Half-Life at pH 7: 20.398 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 3.5110 days (HL = 3244 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8959)

log Kow used: 18.11 (estimated)

Volatilization from Water:

Henry LC: 2.74 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.477 hours

Half-Life from Model Lake : 230.5 hours (9.605 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0277 0.641 1000

Water 17.6 900 1000

Soil 82.4 1.8e+003 1000

Sediment 0.000163 8.1e+003 0

Persistence Time: 1.08e+003 hr

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