CAS Number: 19379-90-9
SMILES : c(ccc1CN(CL)(CCO)(CCO)CCCCCCCCCCCC)cc1
CHEM   : Benzenemethanaminium, N-dodecyl-N,N-bis(2-hydroxyethyl)-, chloride
MOL FOR: C23 H42 CL1 N1 O2 
MOL WT : 400.05
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  1.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  647.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.95E-014  (Modified Grain method)
    MP  (exp database):  108 deg C
    Subcooled liquid VP: 9.53E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 1.27E-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):  200
       log Kow used: 1.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083361 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.79E-017  atm-m3/mole  (1.82E-012 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:  3.843E-019 atm-m3/mole  (3.893E-014 Pa-m3/mole)
      VP:   1.46E-016 mm Hg (source: MPBPVP)
      WS:   200 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.526
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1111
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5621
   Biowin6 (MITI Non-Linear Model):   0.5444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3902
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E-013 Pa (9.53E-016 mm Hg)
  Log Koa (Koawin est  ): 16.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+007 
       Octanol/air (Koa) model:  8.24E+003 
   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 =  67.9386 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 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    :  8323  L/kg (MCI method)
      Log Koc:  3.920       (MCI method)
      Koc    :  6.08  L/kg (Kow method)
      Log Koc:  0.784       (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) = -1.6532 days (HL = 0.02222 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.297 (BCF = 1.98)
   Log BAF Arnot-Gobas method (upper trophic) = 0.297 (BAF = 1.98)
       log Kow used: 1.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.542E+013  hours   (2.726E+012 days)
    Half-Life from Model Lake : 7.137E+014  hours   (2.974E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00528         3.78         1000       
   Water     15.3            360          1000       
   Soil      80.9            720          1000       
   Sediment  3.83            3.24e+003    0          
     Persistence Time: 803 hr