CAS Number: 4221-80-1
SMILES : O=C(Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1)c(cc(c(O)c2C(C)(C)C)C(C)(C)C)c2
CHEM   : Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,4-bis(1,1-dime
         thylethyl)phenyl ester
MOL FOR: C29 H42 O3 
MOL WT : 438.66
------------------------------ EPI SUMMARY (v4.11) --------------------------
    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) =  10.00
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  482.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.43E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.921e-005
       log Kow used: 10.00 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6191e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.93E-008  atm-m3/mole  (6.01E-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:  4.056E-006 atm-m3/mole  (4.110E-001 Pa-m3/mole)
      VP:   1.35E-010 mm Hg (source: MPBPVP)
      WS:   1.92E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.00  (KowWin est)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.615
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0930
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6803
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8451 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.991 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.186E+006  L/kg (MCI method)
      Log Koc:  6.622       (MCI method)
      Koc    :  3.611E+006  L/kg (Kow method)
      Log Koc:  6.558       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.767E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.243  years  
  Kb Half-Life at pH 7:      12.431  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.431 (BCF = 270 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.4026 days (HL = 25.27 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.750 (BCF = 5.621)
   Log BAF Arnot-Gobas method (upper trophic) = 3.459 (BAF = 2877)
       log Kow used: 10.00 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+004  hours   (861.7 days)
    Half-Life from Model Lake : 2.258E+005  hours   (9408 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       0.0732          21.7         1000       
   Water     4.59            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  4.91            3.89e+004    0          
     Persistence Time: 6.32e+003 hr