CAS Number: 94089-02-8
SMILES : CC(c1cccs1)S
CHEM   : 1-thiophen-2-ylethanethiol
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) =  2.72
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  217.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  19.9  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.62 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiols and Mercaptans
       Thiophenes
       Benzyl Thiols 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.52E-004  atm-m3/mole  (1.54E+001 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:  7.429E-005 atm-m3/mole  (7.527E+000 Pa-m3/mole)
      VP:   0.149 mm Hg (source: MPBPVP)
      WS:   381 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.927
      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)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.2696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5033
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 4.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  2.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  1.66E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4089 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.47E-006 (Junge-Pankow, Mackay avg)
      1.66E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  382.9  L/kg (MCI method)
      Log Koc:  2.583       (MCI method)
      Koc    :  229.2  L/kg (Kow method)
      Log Koc:  2.360       (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 = 1.463 (BCF = 29.03 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8462 days (HL = 0.1425 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.443 (BCF = 27.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.443 (BAF = 27.71)
       log Kow used: 2.72 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.852  hours
    Half-Life from Model Lake :      164.5  hours   (6.856 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.63  percent
    Total to Air:                6.86  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.54            3.65         1000       
   Water     21.7            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.343           3.24e+003    0          
     Persistence Time: 406 hr