CAS Number: 96-76-4
SMILES : Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1
CHEM   : Phenol, 2,4-bis(1,1-dimethylethyl)-
MOL FOR: C14 H22 O1 
MOL WT : 206.33
------------------------------ 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) =  5.33
    Log Kow (Exper. database match) =  5.19
       Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.356  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  263.5 deg C
    VP  (exp database):  4.77E-03 mm Hg (6.36E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00977 mm Hg (25 deg C, exp database VP )
                       : 1.3 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.704
       log Kow used: 5.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (25 deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.493 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.74E-006  atm-m3/mole  (3.79E-001 Pa-m3/mole)
   Group Method:   3.15E-006  atm-m3/mole  (3.19E-001 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:  1.271E-004 atm-m3/mole  (1.288E+001 Pa-m3/mole)
      VP:   0.00267 mm Hg (source: MPBPVP)
      WS:   5.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (exp database)
  Log Kaw used:  -3.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  1.3 Pa (0.00977 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-005 
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.0195 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1082 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000134 (Junge-Pankow, Mackay avg)
      0.0195 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9010  L/kg (MCI method)
      Log Koc:  3.955       (MCI method)
      Koc    :  9177  L/kg (Kow method)
      Log Koc:  3.963       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.869 (BCF = 740.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3014 days (HL = 2.002 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.243 (BCF = 175)
   Log BAF Arnot-Gobas method (upper trophic) = 2.244 (BAF = 175.3)
       log Kow used: 5.19 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      268.4  hours   (11.19 days)
    Half-Life from Model Lake :       3049  hours   (127 days)
 
 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           5.23         1000       
   Water     15.8            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  8.2             8.1e+003     0          
     Persistence Time: 1.14e+003 hr