CAS Number: 61789-80-8
SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)CCCCCCCCCCCCCCCCCC
CHEM   : Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl
         , chlorides
MOL FOR: C38 H80 CL1 N1 
MOL WT : 586.52
------------------------------ 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) =  12.52
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  720.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.55E-012  (Modified Grain method)
    MP  (exp database):  67 deg C
    Subcooled liquid VP: 4.74E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 6.32E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.036e-009
       log Kow used: 12.52 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8652e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.37E-008  atm-m3/mole  (6.46E-003 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:  3.652E-006 atm-m3/mole  (3.701E-001 Pa-m3/mole)
      VP:   1.91E-014 mm Hg (source: MPBPVP)
      WS:   4.04E-009 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.52  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.104
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6852
   Biowin2 (Non-Linear Model)     :   0.1635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6398
   Biowin6 (MITI Non-Linear Model):   0.6293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3283
 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):  6.32E-012 Pa (4.74E-014 mm Hg)
  Log Koa (Koawin est  ): 18.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+005 
       Octanol/air (Koa) model:  3.12E+005 
   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 =  68.9213 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 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    :  7.178E+009  L/kg (MCI method)
      Log Koc:  9.856       (MCI method)
      Koc    :  5.796E+007  L/kg (Kow method)
      Log Koc:  7.763       (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) = 2.6765 days (HL = 474.8 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.03)
   Log BAF Arnot-Gobas method (upper trophic) = 2.759 (BAF = 574.3)
       log Kow used: 12.52 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+004  hours   (927.6 days)
    Half-Life from Model Lake : 2.431E+005  hours   (1.013E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0956          3.72         1000       
   Water     10.8            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 1.54e+003 hr