CAS Number: 106-45-6
SMILES : Sc(ccc(c1)C)c1
CHEM   : Benzenethiol, 4-methyl-
MOL FOR: C7 H8 S1 
MOL WT : 124.20
------------------------------ 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) =  3.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  196.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Modified Grain method)
    VP (Pa, 25 deg C) :  38.6  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  195 deg C
    VP  (exp database):  6.45E-01 mm Hg (8.60E+001 Pa) at 25 deg C
    Subcooled liquid VP: 0.972 mm Hg (25 deg C, exp database VP )
                       : 130 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  167.9
       log Kow used: 3.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.619 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.76E-004  atm-m3/mole  (5.84E+001 Pa-m3/mole)
   Group Method:   3.62E-004  atm-m3/mole  (3.67E+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:  2.823E-004 atm-m3/mole  (2.860E+001 Pa-m3/mole)
      VP:   0.29 mm Hg (source: MPBPVP)
      WS:   168 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -1.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4170
   Biowin6 (MITI Non-Linear Model):   0.4324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  130 Pa (0.972 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-008 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-007 
       Mackay model           :  1.85E-006 
       Octanol/air (Koa) model:  1.42E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0112 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.34E-006 (Junge-Pankow, Mackay avg)
      1.42E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  375.3  L/kg (MCI method)
      Log Koc:  2.574       (MCI method)
      Koc    :  635.2  L/kg (Kow method)
      Log Koc:  2.803       (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 = 1.800 (BCF = 63.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1333 days (HL = 0.7357 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.056 (BCF = 113.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.056 (BAF = 113.7)
       log Kow used: 3.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.94  hours
    Half-Life from Model Lake :      125.5  hours   (5.23 days)
 
 Removal In Wastewater Treatment:
    Total removal:              20.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.47  percent
    Total to Air:               13.19  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            18.3         1000       
   Water     20.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 378 hr