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CAS Number: 149-39-3
SMILES : S(=O)(=O)(O([Na]))CCN(C)C(=O)CCCCCCCCCCCCCCCCC
CHEM : Ethanesulfonic acid, 2-[methyl(1-oxooctadecyl)amino]-, sodium salt
MOL FOR: C21 H42 N1 O4 S1 Na1
MOL WT : 427.62
------------------------------ 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) = 2.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 736.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 323.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.47E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 9.95E-016 (Modified Grain method)
Subcooled liquid VP: 1.73E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.3E-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): 15.03
log Kow used: 2.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019638 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-012 atm-m3/mole (1.16E-007 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: 2.796E-019 atm-m3/mole (2.833E-014 Pa-m3/mole)
VP: 7.47E-018 mm Hg (source: MPBPVP)
WS: 15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (KowWin est)
Log Kaw used: -10.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9814
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7395 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9141 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5223
Biowin6 (MITI Non-Linear Model): 0.3707
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2592
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): 2.31E-012 Pa (1.73E-014 mm Hg)
Log Koa (Koawin est ): 12.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E+006
Octanol/air (Koa) model: 1.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.4443 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7132 L/kg (MCI method)
Log Koc: 3.853 (MCI method)
Koc : 182.2 L/kg (Kow method)
Log Koc: 2.261 (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) = -0.7838 days (HL = 0.1645 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.33)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.062E+009 hours (4.425E+007 days)
Half-Life from Model Lake : 1.159E+010 hours (4.827E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.10 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.99 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 0.159 5.53 1000
Water 14.8 900 1000
Soil 78.9 1.8e+003 1000
Sediment 6.12 8.1e+003 0
Persistence Time: 1.27e+003 hr