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CAS Number: 7775-50-0

SMILES : O=C(C(CC(=O)OCCCCCCCCCCCCCCCCCC)(CC(=O)OCCCCCCCCCCCCCCCCCC)O)OCCCCCCC

CCCCCCCCCCC

CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trioctadecyl ester

MOL FOR: C60 H116 O7

MOL WT : 949.59

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 23.91

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

Boiling Pt (deg C): 883.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 2.25E-024 (Modified Grain method)

Subcooled liquid VP: 8.64E-023 mm Hg (25 deg C, Mod-Grain method)

: 1.15E-020 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.999e-021

log Kow used: 23.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.4959e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 5.15E-004 atm-m3/mole (5.22E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.388E+005 atm-m3/mole (1.407E+010 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 9E-021 mg/L (source: WSKOWWIN)

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

Log Kow used: 23.91 (KowWin est)

Log Kaw used: -1.677 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.587

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9594

Biowin2 (Non-Linear Model) : 0.9962

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2042 (months )

Biowin4 (Primary Survey Model) : 3.8184 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.6062

Biowin6 (MITI Non-Linear Model): 0.9966

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2030

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): 1.15E-020 Pa (8.64E-023 mm Hg)

Log Koa (Koawin est ): 25.587

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

Mackay model : 2.6E+014

Octanol/air (Koa) model: 9.48E+012

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 = 75.3903 E-12 cm3/molecule-sec

Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.702 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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: 13.834 (MCI method)

Koc : 4.053E+013 L/kg (Kow method)

Log Koc: 13.608 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.100E-003 L/mol-sec

Kb Half-Life at pH 8: 4.306 years

Kb Half-Life at pH 7: 43.064 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) = 2.9150 days (HL = 822.2 days)

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

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

log Kow used: 23.91 (estimated)

Volatilization from Water:

Henry LC: 0.000515 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.648 hours

Half-Life from Model Lake : 330.9 hours (13.79 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 0.0775 3.41 1000

Water 12.9 1.44e+003 1000

Soil 87 2.88e+003 1000

Sediment 2.55e-010 1.3e+004 0

Persistence Time: 1.77e+003 hr

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