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