CAS Num: 001073-29-6
SMILES : Oc(c(SC)ccc1)c1
CHEM   : Phenol, 2-(methylthio)-
MOL FOR: C7 H8 O1 S1 
MOL WT : 140.20
------------------------------ 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00872  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.16  (Modified Grain method)
    Subcooled liquid VP: 0.0144 mm Hg (25 deg C, Mod-Grain method)
                       : 1.92 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4978
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7677.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.63E-008  atm-m3/mole  (1.66E-003 Pa-m3/mole)
   Group Method:   3.15E-008  atm-m3/mole  (3.19E-003 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:  3.231E-007 atm-m3/mole  (3.274E-002 Pa-m3/mole)
      VP:   0.00872 mm Hg (source: MPBPVP)
      WS:   4.98E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7966
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.3697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4555
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 8.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  4.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6690 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      9.07E-005 (Junge-Pankow, Mackay avg)
      0.00378 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  584.7  L/kg (MCI method)
      Log Koc:  2.767       (MCI method)
      Koc    :  181.6  L/kg (Kow method)
      Log Koc:  2.259       (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 = 1.062 (BCF = 11.52 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8368 days (HL = 0.1456 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.036 (BCF = 10.85)
   Log BAF Arnot-Gobas method (upper trophic) = 1.036 (BAF = 10.85)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.201E+004  hours   (917 days)
    Half-Life from Model Lake : 2.402E+005  hours   (1.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.353           11.8         1000       
   Water     19.4            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 633 hr