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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


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:


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

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