CAS Number: 18800-53-8
SMILES : Sc(ccc(c1C)C)c1
CHEM   : Benzenethiol, 3,4-dimethyl-
MOL FOR: C8 H10 S1 
MOL WT : 138.23
------------------------------ 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) =  3.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  216.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  21.2  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.36
       log Kow used: 3.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.104 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.36E-004  atm-m3/mole  (6.45E+001 Pa-m3/mole)
   Group Method:   3.88E-004  atm-m3/mole  (3.93E+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:  5.742E-004 atm-m3/mole  (5.819E+001 Pa-m3/mole)
      VP:   0.159 mm Hg (source: MPBPVP)
      WS:   50.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -1.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.365
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.3799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  19.6 Pa (0.147 mm Hg)
  Log Koa (Koawin est  ): 5.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-007 
       Octanol/air (Koa) model:  5.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-006 
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  4.55E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4946 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.89E-006 (Junge-Pankow, Mackay avg)
      4.55E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  614.3  L/kg (MCI method)
      Log Koc:  2.788       (MCI method)
      Koc    :  1907  L/kg (Kow method)
      Log Koc:  3.280       (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 = 2.161 (BCF = 144.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1765 days (HL = 0.666 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.290 (BCF = 194.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.290 (BAF = 194.9)
       log Kow used: 3.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.974  hours
    Half-Life from Model Lake :        131  hours   (5.459 days)
 
 Removal In Wastewater Treatment:
    Total removal:              31.71  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    19.58  percent
    Total to Air:               11.91  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.677           7.03         1000       
   Water     13.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.462           8.1e+003     0          
     Persistence Time: 767 hr