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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