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CAS Number: 67846-16-6
SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCCN(CC)(C)(C)OS(=O)(=O)OCC
CHEM : 1-Propanaminium, N-ethyl-N,N-dimethyl-3-[(1-oxooctadecyl)amino]-, eth
yl sulfate
MOL FOR: C27 H58 N2 O5 S1
MOL WT : 522.83
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 777.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 342.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27E-017 (Modified Grain method)
Subcooled liquid VP: 1.31E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00143
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2283e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-020 atm-m3/mole (4.11E-015 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: 1.539E-016 atm-m3/mole (1.560E-011 Pa-m3/mole)
VP: 3.2E-019 mm Hg (source: MPBPVP)
WS: 0.00143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: -17.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8172
Biowin2 (Non-Linear Model) : 0.5298
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2879 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5679 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3139
Biowin6 (MITI Non-Linear Model): 0.0903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3393
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): 1.75E-013 Pa (1.31E-015 mm Hg)
Log Koa (Koawin est ): 24.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E+007
Octanol/air (Koa) model: 4.68E+011
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 = 59.5391 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.156 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 : 7.014E+005 L/kg (MCI method)
Log Koc: 5.846 (MCI method)
Koc : 3.708E+004 L/kg (Kow method)
Log Koc: 4.569 (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) = 0.2930 days (HL = 1.963 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.688 (BCF = 487.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.887 (BAF = 771.4)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 4.06E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.297E+016 hours (1.374E+015 days)
Half-Life from Model Lake : 3.597E+017 hours (1.499E+016 days)
Removal In Wastewater Treatment:
Total removal: 93.43 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.66 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 0.000314 4.31 1000
Water 2.72 900 1000
Soil 45.8 1.8e+003 1000
Sediment 51.5 8.1e+003 0
Persistence Time: 3.58e+003 hr