CAS Number: 124-03-8
SMILES : N(CL)(C)(C)(CC)CCCCCCCCCCCCCCCC
CHEM   : 1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, bromide
MOL FOR: C20 H44 CL1 N1 
MOL WT : 334.03
------------------------------ 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) =  3.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  511.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.87E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.608
       log Kow used: 3.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8635e-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 :   3.89E-010  atm-m3/mole  (3.94E-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:  9.640E-012 atm-m3/mole  (9.768E-007 Pa-m3/mole)
      VP:   1.23E-010 mm Hg (source: MPBPVP)
      WS:   5.61 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.479
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.5273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5014
   Biowin6 (MITI Non-Linear Model):   0.5218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1782
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.855 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7528 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.988 (Junge-Pankow, Mackay avg)
      0.855 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.46E+005  L/kg (MCI method)
      Log Koc:  5.164       (MCI method)
      Koc    :  747.3  L/kg (Kow method)
      Log Koc:  2.873       (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) = 0.1377 days (HL = 1.373 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.428 (BCF = 268)
   Log BAF Arnot-Gobas method (upper trophic) = 2.428 (BAF = 268.1)
       log Kow used: 3.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.751E+006  hours   (1.146E+005 days)
    Half-Life from Model Lake : 3.001E+007  hours   (1.25E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.166           6.15         1000       
   Water     10.2            360          1000       
   Soil      53.4            720          1000       
   Sediment  36.2            3.24e+003    0          
     Persistence Time: 908 hr