CAS Number: 697-82-5
SMILES : Oc(c(c(cc1C)C)C)c1
CHEM   : Phenol, 2,3,5-trimethyl-
MOL FOR: C9 H12 O1 
MOL WT : 136.20
------------------------------ 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) =  3.15
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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):  0.00712  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.95  (Modified Grain method)
    MP  (exp database):  93.5 deg C
    BP  (exp database):  230.5 deg C
    VP  (exp database):  3.80E-03 mm Hg (5.07E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.0181 mm Hg (25 deg C, exp database VP )
                       : 2.41 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  667.6
       log Kow used: 3.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  762 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1994)
 
 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)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.911E-006 atm-m3/mole  (1.937E-001 Pa-m3/mole)
      VP:   0.00712 mm Hg (source: MPBPVP)
      WS:   668 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      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):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  0.000901 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5480 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):
      7.22E-005 (Junge-Pankow, Mackay avg)
      0.000901 (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    :  682.8  L/kg (Kow method)
      Log Koc:  2.834       (Kow method)
       Experimental Log Koc:  3.61  (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 = 1.748 (BCF = 56.04 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0118 days (HL = 0.09733 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.88)
   Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.88)
       log Kow used: 3.15 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      844.8  hours   (35.2 days)
    Half-Life from Model Lake :       9313  hours   (388.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0584          1.28         1000       
   Water     18.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.828           8.1e+003     0          
     Persistence Time: 1.04e+003 hr