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CAS Number: 68130-24-5

SMILES : OCC(COCOCC(COC(=O)CCCCCCC)CO)COC(=O)CCCC

CHEM : Decanoic acid, ester with 2,2'-[oxybis(methylene)]bis[2-(hydroxymethy

l)-1,3-propanediol] octanoate pentanoate

MOL FOR: C22 H42 O8

MOL WT : 434.58

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

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) = 3.58

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

Boiling Pt (deg C): 490.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.56E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 6.08E-010 (Modified Grain method)

Subcooled liquid VP: 1.23E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.63E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.625

log Kow used: 3.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56.622 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.69E-014 atm-m3/mole (2.72E-009 Pa-m3/mole)

Group Method: 8.68E-019 atm-m3/mole (8.79E-014 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: 1.605E-012 atm-m3/mole (1.626E-007 Pa-m3/mole)

VP: 4.56E-012 mm Hg (source: MPBPVP)

WS: 1.63 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.58 (KowWin est)

Log Kaw used: -11.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.539

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7286

Biowin2 (Non-Linear Model) : 0.9831

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4185 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4562 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1221

Biowin6 (MITI Non-Linear Model): 0.9670

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2204

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): 1.64E-008 Pa (1.23E-010 mm Hg)

Log Koa (Koawin est ): 15.539

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

Mackay model : 183

Octanol/air (Koa) model: 849

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 = 60.3869 E-12 cm3/molecule-sec

Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.125 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 : 16.59 L/kg (MCI method)

Log Koc: 1.220 (MCI method)

Koc : 58.89 L/kg (Kow method)

Log Koc: 1.770 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec

Kb Half-Life at pH 8: 117.423 days

Kb Half-Life at pH 7: 3.215 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.031 (BCF = 107.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6780 days (HL = 0.002099 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.589)

Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.589)

log Kow used: 3.58 (estimated)

Volatilization from Water:

Henry LC: 2.69E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.537E+010 hours (1.891E+009 days)

Half-Life from Model Lake : 4.95E+011 hours (2.062E+010 days)

Removal In Wastewater Treatment:

Total removal: 14.98 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 14.78 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 0.00713 4.25 1000

Water 26.2 208 1000

Soil 73.8 416 1000

Sediment 0.0614 1.87e+003 0

Persistence Time: 421 hr

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