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CAS Number: 68308-64-5

SMILES : CCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC

CHEM : Quaternary ammonium compounds, coco alkylethyldimethyl, Et sulfates

MOL FOR: C18 H41 N1 O4 S1

MOL WT : 367.59

------------------------------ 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) = 4.59

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 577.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 248.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.43E-010 (Modified Grain method)

Subcooled liquid VP: 2.89E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.85E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.579

log Kow used: 4.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.6573e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.67E-014 atm-m3/mole (1.70E-009 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: 8.938E-013 atm-m3/mole (9.057E-008 Pa-m3/mole)

VP: 1.07E-012 mm Hg (source: MPBPVP)

WS: 0.579 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.59 (KowWin est)

Log Kaw used: -12.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.756

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6810

Biowin2 (Non-Linear Model) : 0.4092

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6852 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5865 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2538

Biowin6 (MITI Non-Linear Model): 0.1043

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0207

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): 3.85E-008 Pa (2.89E-010 mm Hg)

Log Koa (Koawin est ): 16.756

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 77.9

Octanol/air (Koa) model: 1.4E+004

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 = 36.9217 E-12 cm3/molecule-sec

Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.476 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 : 1.882E+004 L/kg (MCI method)

Log Koc: 4.275 (MCI method)

Koc : 3454 L/kg (Kow method)

Log Koc: 3.538 (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) = 0.5061 days (HL = 3.207 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.997 (BCF = 992.8)

Log BAF Arnot-Gobas method (upper trophic) = 3.005 (BAF = 1012)

log Kow used: 4.59 (estimated)

Volatilization from Water:

Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.722E+010 hours (2.801E+009 days)

Half-Life from Model Lake : 7.333E+011 hours (3.055E+010 days)

Removal In Wastewater Treatment:

Total removal: 60.67 percent

Total biodegradation: 0.56 percent

Total sludge adsorption: 60.11 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 0.000572 6.95 1000

Water 9.54 900 1000

Soil 80.1 1.8e+003 1000

Sediment 10.3 8.1e+003 0

Persistence Time: 2.05e+003 hr

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