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CAS Number: 3737-55-1
SMILES : S(=O)(=O)(O([Na]))CCN(C)C(=O)CCCCCCCCCCCCCCC
CHEM : Ethanesulfonic acid, 2-[methyl(1-oxohexadecyl)amino]-, sodium salt
MOL FOR: C19 H38 N1 O4 S1 Na1
MOL WT : 399.57
------------------------------ 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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 713.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-015 (Modified Grain method)
Subcooled liquid VP: 7.29E-014 mm Hg (25 deg C, Mod-Grain method)
: 9.72E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 155
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.02176 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.49E-013 atm-m3/mole (6.58E-008 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: 1.469E-019 atm-m3/mole (1.488E-014 Pa-m3/mole)
VP: 4.33E-017 mm Hg (source: MPBPVP)
WS: 155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -10.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9947
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8015 (weeks )
Biowin4 (Primary Survey Model) : 3.9546 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5069
Biowin6 (MITI Non-Linear Model): 0.3594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2072
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): 9.72E-012 Pa (7.29E-014 mm Hg)
Log Koa (Koawin est ): 12.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+005
Octanol/air (Koa) model: 0.306
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.6182 E-12 cm3/molecule-sec
Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2148 L/kg (MCI method)
Log Koc: 3.332 (MCI method)
Koc : 52.3 L/kg (Kow method)
Log Koc: 1.718 (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) = -1.0621 days (HL = 0.08668 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.540 (BCF = 34.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.540 (BAF = 34.67)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 6.49E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.803E+009 hours (7.514E+007 days)
Half-Life from Model Lake : 1.967E+010 hours (8.197E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.398 5.88 1000
Water 21.9 360 1000
Soil 76.2 720 1000
Sediment 1.53 3.24e+003 0
Persistence Time: 530 hr