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CAS Num: 025383-99-7

SMILES : OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCCCCCC

CHEM : Octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, sod

ium salt

MOL FOR: C24 H44 O6

MOL WT : 428.61

------------------------------ 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) = 7.86

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

Boiling Pt (deg C): 473.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 167.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.39E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 5.85E-007 (Modified Grain method)

Subcooled liquid VP: 1.29E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.72E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0009764

log Kow used: 7.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0039847 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 2.55E-008 atm-m3/mole (2.59E-003 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: 2.536E-006 atm-m3/mole (2.569E-001 Pa-m3/mole)

VP: 4.39E-009 mm Hg (source: MPBPVP)

WS: 0.000976 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.86 (KowWin est)

Log Kaw used: -5.982 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0730

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1954 (weeks )

Biowin4 (Primary Survey Model) : 4.3419 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9962

Biowin6 (MITI Non-Linear Model): 0.9483

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8943

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.72E-005 Pa (1.29E-007 mm Hg)

Log Koa (Koawin est ): 13.842

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

Mackay model : 0.174

Octanol/air (Koa) model: 17.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.863

Mackay model : 0.933

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.5997 E-12 cm3/molecule-sec

Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.014 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.898 (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 : 7531 L/kg (MCI method)

Log Koc: 3.877 (MCI method)

Koc : 2.356E+004 L/kg (Kow method)

Log Koc: 4.372 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.113E-001 L/mol-sec

Kb Half-Life at pH 8: 72.064 days

Kb Half-Life at pH 7: 1.973 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5870 days (HL = 0.2588 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.878 (BCF = 7.554)

Log BAF Arnot-Gobas method (upper trophic) = 0.913 (BAF = 8.19)

log Kow used: 7.86 (estimated)

Volatilization from Water:

Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.754E+004 hours (1981 days)

Half-Life from Model Lake : 5.187E+005 hours (2.161E+004 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 0.499 10 1000

Water 20.5 360 1000

Soil 78 720 1000

Sediment 1.02 3.24e+003 0

Persistence Time: 572 hr

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