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CAS Number: 14481-60-8

SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)NCCCCCCCCCCCCCCCCCC

CHEM : Butanoic acid, 4-(octadecylamino)-4-oxo-2-sulfo-, disodium salt

MOL FOR: C22 H41 N1 O6 S1 Na2

MOL WT : 493.61

------------------------------ 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) = 0.40

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

Boiling Pt (deg C): 808.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.61E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 4.82E-018 (Modified Grain method)

Subcooled liquid VP: 1.85E-016 mm Hg (25 deg C, Mod-Grain method)

: 2.47E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 31.72

log Kow used: 0.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0078578 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 5.16E-018 atm-m3/mole (5.23E-013 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: 7.392E-022 atm-m3/mole (7.490E-017 Pa-m3/mole)

VP: 3.61E-020 mm Hg (source: MPBPVP)

WS: 31.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.40 (KowWin est)

Log Kaw used: -15.676 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.076

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0331

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0068 (weeks )

Biowin4 (Primary Survey Model) : 4.2362 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5214

Biowin6 (MITI Non-Linear Model): 0.3134

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3596

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): 2.47E-014 Pa (1.85E-016 mm Hg)

Log Koa (Koawin est ): 16.076

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

Mackay model : 1.22E+008

Octanol/air (Koa) model: 2.92E+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 = 35.9291 E-12 cm3/molecule-sec

Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.572 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 : 1520 L/kg (MCI method)

Log Koc: 3.182 (MCI method)

Koc : 2.246 L/kg (Kow method)

Log Koc: 0.351 (Kow method)

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

Rate constants can NOT be estimated for this structure!

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) = -0.8636 days (HL = 0.1369 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.07)

Log BAF Arnot-Gobas method (upper trophic) = 1.604 (BAF = 40.16)

log Kow used: 6.36 (estimated)

Volatilization from Water:

Henry LC: 5.16E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.521E+014 hours (1.05E+013 days)

Half-Life from Model Lake : 2.75E+015 hours (1.146E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.34 7.14 1000

Water 20.4 360 1000

Soil 78.3 720 1000

Sediment 1.04 3.24e+003 0

Persistence Time: 583 hr

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