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CAS Number: 137-20-2
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O([Na])
CHEM : Ethanesulfonic acid, 2-[methyl(1-oxo-9-octadecenyl)amino]-,sodium sal
t, (Z)-
MOL FOR: C21 H40 N1 O4 S1 Na1
MOL WT : 425.61
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 740.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 7.59E-016 (Modified Grain method)
Subcooled liquid VP: 1.38E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.84E-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): 23.61
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0043239 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-012 atm-m3/mole (1.02E-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: 1.350E-019 atm-m3/mole (1.368E-014 Pa-m3/mole)
VP: 5.69E-018 mm Hg (source: MPBPVP)
WS: 23.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -10.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9823
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7439 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9170 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4418
Biowin6 (MITI Non-Linear Model): 0.2188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0601
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): 1.84E-012 Pa (1.38E-014 mm Hg)
Log Koa (Koawin est ): 12.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E+006
Octanol/air (Koa) model: 1.16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.989
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.4898 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 107.0898 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.290 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.989 (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 : 139.4 L/kg (Kow method)
Log Koc: 2.144 (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) = -0.6954 days (HL = 0.2017 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.923 (BCF = 83.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.923 (BAF = 83.73)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.196E+009 hours (4.983E+007 days)
Half-Life from Model Lake : 1.305E+010 hours (5.436E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.52 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 0.0451 1.16 1000
Water 16 900 1000
Soil 77.4 1.8e+003 1000
Sediment 6.6 8.1e+003 0
Persistence Time: 1.16e+003 hr