CAS Number: 14492-68-3
SMILES : n1(CL)(C(=O)CNCCOC(=O)CCCCCCCCCCCCCCCCC)ccccc1
CHEM   : Pyridinium, 1-[2-oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]-, 
         chloride
MOL FOR: C27 H47 CL1 N2 O3 
MOL WT : 483.14
------------------------------ 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) =  2.70
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  534.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.22E-009  (Modified Grain method)
    Subcooled liquid VP: 3.68E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 4.91E-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):  46.08
       log Kow used: 2.70 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.442 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.21E-015  atm-m3/mole  (4.26E-010 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:  3.325E-013 atm-m3/mole  (3.369E-008 Pa-m3/mole)
      VP:   2.41E-011 mm Hg (source: MPBPVP)
      WS:   46.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.464
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6322
   Biowin6 (MITI Non-Linear Model):   0.3823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8046
 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):  4.91E-007 Pa (3.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11 
       Octanol/air (Koa) model:  714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8617 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.997 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.23E+005  L/kg (MCI method)
      Log Koc:  5.348       (MCI method)
      Koc    :  180.5  L/kg (Kow method)
      Log Koc:  2.256       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.775E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.511  days   
  Kb Half-Life at pH 7:       5.818  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -0.2287 days (HL = 0.5906 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.641 (BCF = 43.72)
   Log BAF Arnot-Gobas method (upper trophic) = 1.641 (BAF = 43.72)
       log Kow used: 2.70 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+011  hours   (1.274E+010 days)
    Half-Life from Model Lake : 3.335E+012  hours   (1.389E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       6.83e-006       2.25         1000       
   Water     4.23            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  42.2            8.1e+003     0          
     Persistence Time: 3.07e+003 hr