CAS Number: 13552-80-2
SMILES : O=C(OCC(OC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCC)CCCCCCCCCC
CHEM   : Undecanoic acid, 1,2,3-propanetriyl ester
MOL FOR: C36 H68 O6 
MOL WT : 596.94
------------------------------ 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) =  13.62
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  574.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.33E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 4.44E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.912e-010
       log Kow used: 13.62 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9694e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.68E-006  atm-m3/mole  (3.73E-001 Pa-m3/mole)
   Group Method:   5.73E-007  atm-m3/mole  (5.81E-002 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  6.666E-003 atm-m3/mole  (6.754E+002 Pa-m3/mole)
      VP:   3.32E-012 mm Hg (source: MPBPVP)
      WS:   3.91E-010 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.62  (KowWin est)
  Log Kaw used:  -3.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.443
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3112
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1957  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4806  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3511
   Biowin6 (MITI Non-Linear Model):   0.9936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7476
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  6.81E+004 
   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 =  43.0630 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.981 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    :  5.092E+008  L/kg (MCI method)
      Log Koc:  8.707       (MCI method)
      Koc    :  2.126E+008  L/kg (Kow method)
      Log Koc:  8.328       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-001  L/mol-sec
  Kb Half-Life at pH 8:      55.135  days   
  Kb Half-Life at pH 7:       1.510  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.879 (BCF = 7.566 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1853 days (HL = 1.532 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
       log Kow used: 13.62 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2499  hours   (104.1 days)
    Half-Life from Model Lake : 2.747E+004  hours   (1144 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       0.406           5.96         1000       
   Water     22.1            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 525 hr