CAS Number: 65059-61-2
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC(C)CN(CC(O)C)CCN(C)(CC(O)C)(CC(C)OC(=O)CCCCC
         CCCC=CCCCCCCC)
CHEM   : 1-Propanaminium, N-[2-[bis(2-hydroxypropyl)amino]ethyl]-2-hydroxy-N-(
         2-hydroxypropyl)-N-methyl-, bis[(Z)-9-octadecenoat
MOL FOR: C51 H99 N2 O6 
MOL WT : 836.37
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  12.24
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  960.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-030  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.61E-028  (Modified Grain method)
    Subcooled liquid VP: 1.77E-026 mm Hg (25 deg C, Mod-Grain method)
                       : 2.36E-024 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.52e-009
       log Kow used: 12.24 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3637e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.35E-021  atm-m3/mole  (1.36E-016 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:  2.505E-021 atm-m3/mole  (2.538E-016 Pa-m3/mole)
      VP:   3.46E-030 mm Hg (source: MPBPVP)
      WS:   1.52E-009 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.24  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.498
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0268
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.2995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3335
 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):  2.36E-024 Pa (1.77E-026 mm Hg)
  Log Koa (Koawin est  ): 31.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+018 
       Octanol/air (Koa) model:  7.73E+018 
   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 = 305.6580 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 320.8580 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.195 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.002 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.857E+008  L/kg (MCI method)
      Log Koc:  8.686       (MCI method)
      Koc    :  3.88E+006  L/kg (Kow method)
      Log Koc:  6.589       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.282E-002  L/mol-sec
  Kb Half-Life at pH 8:     187.349  days   
  Kb Half-Life at pH 7:       5.129  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) = -0.1092 days (HL = 0.7777 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
       log Kow used: 12.24 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+018  hours   (5.226E+016 days)
    Half-Life from Model Lake : 1.368E+019  hours   (5.701E+017 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       0.0194          0.468        1000       
   Water     16.4            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.44            8.1e+003     0          
     Persistence Time: 1.13e+003 hr