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CAS Number: 142-15-4

SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCCS(=O)(=O)O([Na])

CHEM : 2-Sulfoethyl oleate, sodium salt

MOL FOR: C20 H37 O5 S1 Na1

MOL WT : 412.56

------------------------------ 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) = 3.15

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

Boiling Pt (deg C): 699.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 305.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.28E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.71E-014 (Modified Grain method)

Subcooled liquid VP: 1.77E-013 mm Hg (25 deg C, Mod-Grain method)

: 2.36E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.268

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00062759 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.27E-009 atm-m3/mole (3.31E-004 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: 1.319E-017 atm-m3/mole (1.336E-012 Pa-m3/mole)

VP: 1.28E-016 mm Hg (source: MPBPVP)

WS: 5.27 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -6.874 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9526

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9672 (weeks )

Biowin4 (Primary Survey Model) : 3.9594 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6973

Biowin6 (MITI Non-Linear Model): 0.6558

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8794

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): 2.36E-011 Pa (1.77E-013 mm Hg)

Log Koa (Koawin est ): 10.024

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

Mackay model : 1.27E+005

Octanol/air (Koa) model: 0.00259

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.172

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.4873 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 85.0873 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.172 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6243 L/kg (MCI method)

Log Koc: 3.795 (MCI method)

Koc : 399.8 L/kg (Kow method)

Log Koc: 2.602 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8086 days (HL = 0.1554 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.808 (BCF = 64.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.809 (BAF = 64.36)

log Kow used: 5.29 (estimated)

Volatilization from Water:

Henry LC: 3.27E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.637E+005 hours (1.515E+004 days)

Half-Life from Model Lake : 3.968E+006 hours (1.653E+005 days)

Removal In Wastewater Treatment:

Total removal: 7.19 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.05 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 0.116 1.29 1000

Water 22.7 360 1000

Soil 72.8 720 1000

Sediment 4.32 3.24e+003 0

Persistence Time: 497 hr

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