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CAS Number: 52006-45-8

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

CHEM : Isooctadecanoic acid, isohexadecyl ester

MOL FOR: C34 H68 O2

MOL WT : 508.92

------------------------------ 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) = 15.45

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

Boiling Pt (deg C): 509.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 3.26E-008 (Modified Grain method)

Subcooled liquid VP: 1.62E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.16E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.011e-011

log Kow used: 15.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.0892e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.14E+000 atm-m3/mole (1.16E+005 Pa-m3/mole)

Group Method: 7.22E+000 atm-m3/mole (7.31E+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: 4.090E+000 atm-m3/mole (4.144E+005 Pa-m3/mole)

VP: 2.45E-010 mm Hg (source: MPBPVP)

WS: 4.01E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 15.45 (KowWin est)

Log Kaw used: 1.668 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.782

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6794

Biowin2 (Non-Linear Model) : 0.4654

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2147 (months )

Biowin4 (Primary Survey Model) : 3.3424 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7764

Biowin6 (MITI Non-Linear Model): 0.8525

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0597

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): 2.16E-006 Pa (1.62E-008 mm Hg)

Log Koa (Koawin est ): 13.782

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

Mackay model : 1.39

Octanol/air (Koa) model: 14.9

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.98

Mackay model : 0.991

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.9620 E-12 cm3/molecule-sec

Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.988 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.986 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.728E+008 L/kg (MCI method)

Log Koc: 8.436 (MCI method)

Koc : 2.543E+009 L/kg (Kow method)

Log Koc: 9.405 (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) = 2.3969 days (HL = 249.4 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)

log Kow used: 15.45 (estimated)

Volatilization from Water:

Henry LC: 7.22 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.302 hours

Half-Life from Model Lake : 214.3 hours (8.928 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 0.12 5.98 1000

Water 12.6 1.44e+003 1000

Soil 87.3 2.88e+003 1000

Sediment 0.00195 1.3e+004 0

Persistence Time: 1.83e+003 hr

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