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CAS Number: 18469-44-8
SMILES : S(=O)(=O)(O([Na]))CCN(C)C(=O)CCCCCCCCCCCCC
CHEM : Ethanesulfonic acid, 2-[methyl(1-oxotetradecyl)amino]-, sodium salt
MOL FOR: C17 H34 N1 O4 S1 Na1
MOL WT : 371.51
------------------------------ 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) = 0.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 690.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 3.32E-014 (Modified Grain method)
Subcooled liquid VP: 3.05E-013 mm Hg (25 deg C, Mod-Grain method)
: 4.07E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1592
log Kow used: 0.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23993 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-013 atm-m3/mole (3.73E-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: 7.646E-020 atm-m3/mole (7.747E-015 Pa-m3/mole)
VP: 2.49E-016 mm Hg (source: MPBPVP)
WS: 1.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.54 (KowWin est)
Log Kaw used: -10.823 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.363
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0081
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8635 (weeks )
Biowin4 (Primary Survey Model) : 3.9951 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4916
Biowin6 (MITI Non-Linear Model): 0.3481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1552
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.07E-011 Pa (3.05E-013 mm Hg)
Log Koa (Koawin est ): 11.363
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.38E+004
Octanol/air (Koa) model: 0.0566
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.819
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.7921 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.146 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.819 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 646.6 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 15.01 L/kg (Kow method)
Log Koc: 1.176 (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) = -1.3404 days (HL = 0.04567 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.122 (BCF = 13.23)
Log BAF Arnot-Gobas method (upper trophic) = 1.122 (BAF = 13.23)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 3.68E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.067E+009 hours (1.278E+008 days)
Half-Life from Model Lake : 3.345E+010 hours (1.394E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.419 6.29 1000
Water 22.4 360 1000
Soil 76.6 720 1000
Sediment 0.547 3.24e+003 0
Persistence Time: 527 hr