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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