CAS Num: 000108-68-9
SMILES : Oc(cc(cc1C)C)c1
CHEM   : Phenol, 3,5-dimethyl-
MOL FOR: C8 H10 O1 
MOL WT : 122.17
------------------------------ 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) =  2.61
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  210.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0231  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.08  (Modified Grain method)
    MP  (exp database):  63.6 deg C
    BP  (exp database):  221.7 deg C
    VP  (exp database):  4.05E-02 mm Hg (5.40E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0975 mm Hg (25 deg C, exp database VP )
                       : 13 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3687
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4880 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5296.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.83E-007  atm-m3/mole  (6.92E-002 Pa-m3/mole)
   Group Method:   7.56E-007  atm-m3/mole  (7.66E-002 Pa-m3/mole)
   Exper Database: 6.14E-07  atm-m3/mole  (6.22E-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:  1.007E-006 atm-m3/mole  (1.020E-001 Pa-m3/mole)
      VP:   0.0231 mm Hg (source: MPBPVP)
      WS:   3.69E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -4.600  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.6135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13 Pa (0.0975 mm Hg)
  Log Koa (Koawin est  ): 6.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  2.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.34E-006 
       Mackay model           :  1.85E-005 
       Octanol/air (Koa) model:  0.000175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.34E-005 (Junge-Pankow, Mackay avg)
      0.000175 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  482  L/kg (MCI method)
      Log Koc:  2.683       (MCI method)
      Koc    :  246.5  L/kg (Kow method)
      Log Koc:  2.392       (Kow method)
       Experimental Log Koc:  2.83  (database)

 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 = 1.218 (BCF = 16.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0476 days (HL = 0.08961 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.129 (BCF = 13.47)
   Log BAF Arnot-Gobas method (upper trophic) = 1.129 (BAF = 13.47)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1055  hours   (43.96 days)
    Half-Life from Model Lake :  1.16E+004  hours   (483.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           2.27         1000       
   Water     25.2            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.481           3.24e+003    0          
     Persistence Time: 461 hr