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CAS Number: 61789-32-0
SMILES : CCCCCCCCCCCC(=O)OCCS(=O)(O)O([Na])
CHEM : Fatty acids, coco, 2-sulfoethyl esters, sodium salts
MOL FOR: C14 H29 O5 S1 Na1
MOL WT : 332.43
------------------------------ 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) = -2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 668.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 291.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-016 (Modified Grain method)
Subcooled liquid VP: 9.67E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.203e+005
log Kow used: -2.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.38122 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-009 atm-m3/mole (1.66E-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: 1.103E-024 atm-m3/mole (1.118E-019 Pa-m3/mole)
VP: 1.06E-018 mm Hg (source: MPBPVP)
WS: 4.2E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.02 (KowWin est)
Log Kaw used: -7.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8824
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9517 (weeks )
Biowin4 (Primary Survey Model) : 3.8979 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7257
Biowin6 (MITI Non-Linear Model): 0.7655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9225
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): 1.29E-013 Pa (9.67E-016 mm Hg)
Log Koa (Koawin est ): 5.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.33E+007
Octanol/air (Koa) model: 3.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 2.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.1036 E-12 cm3/molecule-sec
Half-Life = 0.664 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.970 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
2.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 858 L/kg (MCI method)
Log Koc: 2.933 (MCI method)
Koc : 0.801 L/kg (Kow method)
Log Koc: -0.096 (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 = 1.761 (BCF = 57.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6054 days (HL = 0.02481 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.011 (BCF = 10.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.011 (BAF = 10.25)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.509E+005 hours (2.712E+004 days)
Half-Life from Model Lake : 7.101E+006 hours (2.959E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.689 15.9 1000
Water 20.6 360 1000
Soil 78 720 1000
Sediment 0.639 3.24e+003 0
Persistence Time: 580 hr