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CAS Number: 41669-30-1

SMILES : O=C(OCCCCCCCCCCCCCCCC(C)C)CCCCCCCCCCCCCCC(C)C

CHEM : Isooctadecanoic acid, isooctadecyl ester

MOL FOR: C36 H72 O2

MOL WT : 536.97

------------------------------ 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) = 16.43

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

Boiling Pt (deg C): 532.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 215.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.84E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 5.12E-009 (Modified Grain method)

Subcooled liquid VP: 4.15E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.53E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.833e-012

log Kow used: 16.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3697e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.02E+000 atm-m3/mole (2.04E+005 Pa-m3/mole)

Group Method: 1.44E+001 atm-m3/mole (1.46E+006 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: 7.078E+000 atm-m3/mole (7.172E+005 Pa-m3/mole)

VP: 3.84E-011 mm Hg (source: MPBPVP)

WS: 3.83E-012 mg/L (source: WSKOWWIN)

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

Log Kow used: 16.43 (KowWin est)

Log Kaw used: 1.917 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.513

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6661

Biowin2 (Non-Linear Model) : 0.3689

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1527 (months )

Biowin4 (Primary Survey Model) : 3.3020 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7917

Biowin6 (MITI Non-Linear Model): 0.8586

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1117

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): 5.53E-007 Pa (4.15E-009 mm Hg)

Log Koa (Koawin est ): 14.513

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

Mackay model : 5.42

Octanol/air (Koa) model: 80

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.7881 E-12 cm3/molecule-sec

Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.803 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.061E+008 L/kg (MCI method)

Log Koc: 8.957 (MCI method)

Koc : 8.86E+009 L/kg (Kow method)

Log Koc: 9.947 (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 v3.00):

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

Log Biotransformation Half-life (HL) = 2.6752 days (HL = 473.3 days)

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

Log BAF Arnot-Gobas method (upper trophic) = -0.017 (BAF = 0.9623)

log Kow used: 16.43 (estimated)

Volatilization from Water:

Henry LC: 14.4 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.365 hours

Half-Life from Model Lake : 220.1 hours (9.171 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 0.113 5.61 1000

Water 12.5 1.44e+003 1000

Soil 87.3 2.88e+003 1000

Sediment 0.000677 1.3e+004 0

Persistence Time: 1.83e+003 hr

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