CAS Number: 6683-19-8
SMILES : CC(C)(C)(c2cc(cc(c2O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCc3cc(c(c(c3)C(C)(C)
         C)O)C(C)(C)C)(COC(=O)CCc4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(
         c(c(c1)C(C)(C)C)O)C(C)(C)C)
CHEM   : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis
         [[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1
MOL FOR: C73 H108 O12 
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
------------------------------ EPI SUMMARY (v3.20) --------------------------
MOL WT : 1177.67
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  19.60
    Log Kow (Exper. database match) =  1.36
       Exper. Ref:  CHEMFATE (2005)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1130.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-031  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.84E-029  (Modified Grain method)
    MP  (exp database):  116.5 dec deg C
    Subcooled liquid VP: 5.93E-030 mm Hg (25 deg C, Mod-Grain method)
                       : 7.91E-028 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.005154
       log Kow used: 1.36 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1777e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.24E-028  atm-m3/mole  (2.27E-023 Pa-m3/mole)
   Group Method:   2.50E-033  atm-m3/mole  (2.54E-028 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:  3.007E-028 atm-m3/mole  (3.046E-023 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   0.00515 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (exp database)
  Log Kaw used:  -26.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.398
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0898
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.8254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.5682  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3029
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1141
 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):  7.91E-028 Pa (5.93E-030 mm Hg)
  Log Koa (Koawin est  ): 27.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+021 
       Octanol/air (Koa) model:  6.14E+014 
   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 = 106.2830 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1E+010  L/kg (MCI method)
      Log Koc:  17.658      (MCI method)
      Koc    :  163.5  L/kg (Kow method)
      Log Koc:  2.214       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.064E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.391  days   
  Kb Half-Life at pH 7:       2.064  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.342 (BCF = 2.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -5.8956 days (HL = 1.272e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.128 (BCF = 1.344)
   Log BAF Arnot-Gobas method (upper trophic) = 0.128 (BAF = 1.344)
       log Kow used: 1.36 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.5E-033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.037E+029  hours   (3.349E+028 days)
    Half-Life from Model Lake : 8.768E+030  hours   (3.653E+029 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.68e-006       2.41         1000       
   Water     0.548           4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 1.51e+004 hr