CAS Number: 68607-29-4
SMILES : CN(CL)(C)(C)CCCN(CL)(C)(C)CCCCCCCCC=CCCCCCCCC
CHEM   : Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-
         , dichlorides
MOL FOR: C26 H56 CL2 N2 
MOL WT : 467.66
------------------------------ EPI SUMMARY (v4.11) --------------------------
    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) =  -0.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  761.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 3.6E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 4.8E-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):  1348
       log Kow used: -0.08 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6766e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.53E-014  atm-m3/mole  (4.59E-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:  5.021E-022 atm-m3/mole  (5.088E-017 Pa-m3/mole)
      VP:   1.1E-018 mm Hg (source: MPBPVP)
      WS:   1.35E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -11.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.652
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6333
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 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):  4.8E-013 Pa (3.6E-015 mm Hg)
  Log Koa (Koawin est  ): 11.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+006 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.898 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3464 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.9464 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.898 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.215E+006  L/kg (MCI method)
      Log Koc:  6.085       (MCI method)
      Koc    :  5.088  L/kg (Kow method)
      Log Koc:  0.707       (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) = -0.6231 days (HL = 0.2382 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9735)
   Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9735)
       log Kow used: -0.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.795E+010  hours   (1.165E+009 days)
    Half-Life from Model Lake : 3.049E+011  hours   (1.27E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.017           1.08         1000       
   Water     2.58            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 2.9e+003 hr