CAS Num: 000527-60-6
SMILES : Oc(c(cc(c1)C)C)c1C
CHEM   : Phenol, 2,4,6-trimethyl-
MOL FOR: C9 H12 O1 
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  SANGSTER (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  229.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.73  (Modified Grain method)
    MP  (exp database):  73 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  1.74E-02 mm Hg (2.32E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0519 mm Hg (25 deg C, exp database VP )
                       : 6.92 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1539
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.3 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.53E-007  atm-m3/mole  (7.63E-002 Pa-m3/mole)
   Group Method:   8.10E-007  atm-m3/mole  (8.21E-002 Pa-m3/mole)
   Exper Database: 2.60E-06  atm-m3/mole  (2.63E-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:  2.376E-006 atm-m3/mole  (2.407E-001 Pa-m3/mole)
      VP:   0.0204 mm Hg (source: MPBPVP)
      WS:   1.54E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -3.973  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5120
   Biowin6 (MITI Non-Linear Model):   0.5607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3894
 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):  6.92 Pa (0.0519 mm Hg)
  Log Koa (Koawin est  ): 6.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-007 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  9.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4305 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.52E-005 (Junge-Pankow, Mackay avg)
      9.91E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  805.2  L/kg (MCI method)
      Log Koc:  2.906       (MCI method)
      Koc    :  399.9  L/kg (Kow method)
      Log Koc:  2.602       (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 = 1.468 (BCF = 29.39 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1423 days (HL = 0.07206 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.166 (BCF = 14.66)
   Log BAF Arnot-Gobas method (upper trophic) = 1.166 (BAF = 14.66)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  2.6E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        264  hours   (11 days)
    Half-Life from Model Lake :       2978  hours   (124.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.09  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.42            10.5         1000       
   Water     18.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.819           8.1e+003     0          
     Persistence Time: 1.05e+003 hr