CAS Number: 72102-40-0
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CL)CC
CHEM   : 1-Propanaminium, 3-amino-N-ethyl-N,N-dimethyl-, N-lanolin acyl derivs
         ., Et sulfates
MOL FOR: C43 H89 CL1 N2 O1 
MOL WT : 685.66
------------------------------ 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) =  13.71
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  874.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.45E-020  (Modified Grain method)
    Subcooled liquid VP: 2.87E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 3.82E-016 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.549e-011
       log Kow used: 13.71 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8566e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.97E-014  atm-m3/mole  (5.04E-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:  5.899E-012 atm-m3/mole  (5.977E-007 Pa-m3/mole)
      VP:   5.59E-022 mm Hg (source: MPBPVP)
      WS:   8.55E-011 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.71  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.402
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.1004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9281  (months      )
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6691
   Biowin6 (MITI Non-Linear Model):   0.5674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1821
 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):  3.83E-016 Pa (2.87E-018 mm Hg)
  Log Koa (Koawin est  ): 25.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+009 
       Octanol/air (Koa) model:  6.19E+012 
   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 =  84.1529 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 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    :  1E+010  L/kg (MCI method)
      Log Koc:  10.385      (MCI method)
      Koc    :  2.488E+008  L/kg (Kow method)
      Log Koc:  8.396       (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) = 2.2569 days (HL = 180.7 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
   Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.57)
       log Kow used: 13.71 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+010  hours   (1.285E+009 days)
    Half-Life from Model Lake : 3.365E+011  hours   (1.402E+010 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       0.0686          3.05         1000       
   Water     12.3            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 1.82e+003 hr