CAS Number: 8030-78-2
SMILES : CCCCCCCCC=CCCCCCCCCN(CL)(C)(C)(C)
CHEM   : Quaternary ammonium compounds, trimethyltallow alkyl, chlorides
MOL FOR: C21 H44 CL1 N1 
MOL WT : 346.04
------------------------------ 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) =  3.95
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  526.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.52E-009  (Modified Grain method)
    Subcooled liquid VP: 5.77E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 7.69E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.76
       log Kow used: 3.95 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2333e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.54E-010  atm-m3/mole  (4.60E-005 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:  6.830E-012 atm-m3/mole  (6.920E-007 Pa-m3/mole)
      VP:   4.14E-011 mm Hg (source: MPBPVP)
      WS:   2.76 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.681
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6912
   Biowin2 (Non-Linear Model)     :   0.4846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.3470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0052
 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):  7.69E-007 Pa (5.77E-009 mm Hg)
  Log Koa (Koawin est  ): 11.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.904 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0357 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.6357 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.426 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.315 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):
      0.995 (Junge-Pankow, Mackay avg)
      0.904 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.428E+005  L/kg (MCI method)
      Log Koc:  5.385       (MCI method)
      Koc    :  1054  L/kg (Kow method)
      Log Koc:  3.023       (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) = 0.3652 days (HL = 2.319 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.679 (BCF = 477.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.680 (BAF = 478.7)
       log Kow used: 3.95 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+006  hours   (9.996E+004 days)
    Half-Life from Model Lake : 2.617E+007  hours   (1.09E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.023           1.21         1000       
   Water     5.09            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr