CAS Number: 61675-72-7
SMILES : CSCc1ccsc1
CHEM   : 3-[(methylsulfanyl)methyl]thiophene
MOL FOR: C6 H8 S2 
MOL WT : 144.25
------------------------------ 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) =  2.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  217.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  19.8  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  653.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.55 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.45E-005  atm-m3/mole  (3.49E+000 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.328E-005 atm-m3/mole  (4.386E+000 Pa-m3/mole)
      VP:   0.149 mm Hg (source: MPBPVP)
      WS:   653 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -2.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.301
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2524
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4629
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2835
     BioHC Half-Life (days)     :  19.2074
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 5.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  4.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  3.93E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7266 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      9.47E-006 (Junge-Pankow, Mackay avg)
      3.93E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  446.1  L/kg (MCI method)
      Log Koc:  2.649       (MCI method)
      Koc    :  133.6  L/kg (Kow method)
      Log Koc:  2.126       (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 = 1.282 (BCF = 19.12 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8042 days (HL = 0.157 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.291 (BCF = 19.54)
   Log BAF Arnot-Gobas method (upper trophic) = 1.291 (BAF = 19.54)
       log Kow used: 2.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.61  hours
    Half-Life from Model Lake :      336.4  hours   (14.02 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.82  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           7.61         1000       
   Water     23.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.427           3.24e+003    0          
     Persistence Time: 444 hr