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CAS Number: 68784-08-7
SMILES : CCCCCCCCCCCC(=O)(NCCOC(=O)(C(S(O([Na]))(=O)=O)CC(=O)(O([Na]))))
CHEM : Butanedioic acid, sulfo-, c-(2-coco amidoethyl) esters, disodium salt
s
MOL FOR: C18 H31 N1 O8 S1 Na2
MOL WT : 467.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 771.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 339.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.03E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 6.7E-017 (Modified Grain method)
Subcooled liquid VP: 1.9E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.53E-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): 3.773e+004
log Kow used: -3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.568 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-021 atm-m3/mole (2.28E-016 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: 8.200E-024 atm-m3/mole (8.309E-019 Pa-m3/mole)
VP: 5.03E-019 mm Hg (source: MPBPVP)
WS: 3.77E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.00 (KowWin est)
Log Kaw used: -19.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2197
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2048 (weeks )
Biowin4 (Primary Survey Model) : 4.5029 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6958
Biowin6 (MITI Non-Linear Model): 0.5668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4016
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): 2.53E-013 Pa (1.9E-015 mm Hg)
Log Koa (Koawin est ): 16.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E+007
Octanol/air (Koa) model: 2.67E+003
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 = 29.6936 E-12 cm3/molecule-sec
Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.323 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 : 20.33 L/kg (MCI method)
Log Koc: 1.308 (MCI method)
Koc : 0.02542 L/kg (Kow method)
Log Koc: -1.595 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.233E-002 L/mol-sec
Kb Half-Life at pH 8: 359.238 days
Kb Half-Life at pH 7: 9.835 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) = -2.7249 days (HL = 0.001884 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.636 (BCF = 4.325)
Log BAF Arnot-Gobas method (upper trophic) = 0.636 (BAF = 4.325)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 2.25E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.626E+017 hours (2.344E+016 days)
Half-Life from Model Lake : 6.138E+018 hours (2.557E+017 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 6.29e-005 8.64 1000
Water 26.5 360 1000
Soil 73.4 720 1000
Sediment 0.0712 3.24e+003 0
Persistence Time: 674 hr