CAS Num: 000108-39-4
SMILES : Oc(cccc1C)c1
CHEM   : Phenol, 3-methyl-
MOL FOR: C7 H8 O1 
MOL WT : 108.14
------------------------------ 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) =  2.06
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  190.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.167  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  22.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11.8 deg C
    BP  (exp database):  202.2 deg C
    VP  (exp database):  1.10E-01 mm Hg (1.47E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8890
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.27e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.19E-007  atm-m3/mole  (6.27E-002 Pa-m3/mole)
   Group Method:   7.05E-007  atm-m3/mole  (7.15E-002 Pa-m3/mole)
   Exper Database: 8.56E-07  atm-m3/mole  (8.67E-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:  2.673E-006 atm-m3/mole  (2.708E-001 Pa-m3/mole)
      VP:   0.167 mm Hg (source: MPBPVP)
      WS:   8.89E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -4.456  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5290
   Biowin6 (MITI Non-Linear Model):   0.6637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2801 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.19E-005 (Junge-Pankow, Mackay avg)
      5.12E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  300.4  L/kg (MCI method)
      Log Koc:  2.478       (MCI method)
      Koc    :  150  L/kg (Kow method)
      Log Koc:  2.176       (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 = 0.960 (BCF = 9.124 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9560 days (HL = 0.1107 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.887 (BCF = 7.705)
   Log BAF Arnot-Gobas method (upper trophic) = 0.887 (BAF = 7.705)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  8.56E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      712.3  hours   (29.68 days)
    Half-Life from Model Lake :       7858  hours   (327.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.391           3.98         1000       
   Water     25.7            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.335           3.24e+003    0          
     Persistence Time: 459 hr