CAS Number: 56554-53-1
SMILES : O=C(OC(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C)CC(C)CC(C)(C)C
CHEM   : HEXANOIC ACID, 3,5,5-TRIMETHYL-, 1,2,3-PROPANETRIYL ESTER
MOL FOR: C30 H56 O6 
MOL WT : 512.78
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  10.12
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  449.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.55E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 6.76E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.344e-006
       log Kow used: 10.12 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8848e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.72E-007  atm-m3/mole  (6.81E-002 Pa-m3/mole)
   Group Method:   2.18E-007  atm-m3/mole  (2.21E-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:  3.594E-002 atm-m3/mole  (3.642E+003 Pa-m3/mole)
      VP:   7.16E-008 mm Hg (source: MPBPVP)
      WS:   1.34E-006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.12  (KowWin est)
  Log Kaw used:  -4.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4742
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8503  (months      )
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6183
   Biowin6 (MITI Non-Linear Model):   0.3841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0614
 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):  6.76E-005 Pa (5.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.616 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4923 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.698 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.655E+006  L/kg (MCI method)
      Log Koc:  6.424       (MCI method)
      Koc    :  2.464E+006  L/kg (Kow method)
      Log Koc:  6.392       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  8.607E-002  L/mol-sec
  Kb Half-Life at pH 8:      93.202  days   
  Kb Half-Life at pH 7:       2.552  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.594 (BCF = 392.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5480 days (HL = 0.2831 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9355)
   Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.943)
       log Kow used: 10.12 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6084  hours   (253.5 days)
    Half-Life from Model Lake : 6.656E+004  hours   (2773 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       0.169           10.5         1000       
   Water     11.5            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  3.68            1.3e+004     0          
     Persistence Time: 1.98e+003 hr