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CAS Number: 67846-16-6


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:


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

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