CAS Number: 67939-32-6
SMILES : O=C(C(C(C(=O)OCCCCCCCCCCCCCCCCCC)CCCC)(CC(=O)OCCCCCCCCCCCCCCCCCC)O)O
CHEM   : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-butyl 2,3-dioctadecyl 
         ester
MOL FOR: C46 H88 O7 
MOL WT : 753.21
------------------------------ 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) =  17.47
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  758.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.1E-020  (Modified Grain method)
    Subcooled liquid VP: 1.19E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 1.59E-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):  1.485e-013
       log Kow used: 17.47 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5321e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.05E-008  atm-m3/mole  (4.10E-003 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:  2.556E-009 atm-m3/mole  (2.590E-004 Pa-m3/mole)
      VP:   3.83E-022 mm Hg (source: MPBPVP)
      WS:   1.49E-013 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  17.47  (KowWin est)
  Log Kaw used:  -5.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.251
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9514
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2583  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2360
   Biowin6 (MITI Non-Linear Model):   0.9703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6622
 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):  1.59E-016 Pa (1.19E-018 mm Hg)
  Log Koa (Koawin est  ): 23.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+010 
       Octanol/air (Koa) model:  4.38E+010 
   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 =  57.4133 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 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    :  3.367E+008  L/kg (MCI method)
      Log Koc:  8.527       (MCI method)
      Koc    :  1.889E+009  L/kg (Kow method)
      Log Koc:  9.276       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.458E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.063  years  
  Kb Half-Life at pH 7:     150.632  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.0283 days (HL = 106.7 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)
       log Kow used: 17.47 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+004  hours   (1653 days)
    Half-Life from Model Lake : 4.331E+005  hours   (1.804E+004 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       0.334           4.47         1000       
   Water     22.6            360          1000       
   Soil      77              720          1000       
   Sediment  1.52e-005       3.24e+003    0          
     Persistence Time: 512 hr