CAS Num: 000110-02-1
SMILES : s1cccc1
CHEM   : Thiophene
MOL FOR: C4 H4 S1 
MOL WT : 84.14
------------------------------ 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) =  1.81
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  113.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  73.8  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  9.84E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39.4 deg C
    BP  (exp database):  84.0 deg C
    VP  (exp database):  7.97E+01 mm Hg (1.06E+004 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3654
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3010 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3601.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.93E-003  atm-m3/mole  (2.97E+002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.27E-03  atm-m3/mole  (2.30E+002 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:  2.236E-003 atm-m3/mole  (2.266E+002 Pa-m3/mole)
      VP:   73.8 mm Hg (source: MPBPVP)
      WS:   3.65E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -1.032  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.6404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1785
     BioHC Half-Life (days)     :  15.0828

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.06E+004 Pa (79.7 mm Hg)
  Log Koa (Koawin est  ): 2.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-010 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-008 
       Mackay model           :  2.26E-008 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5300 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.64E-008 (Junge-Pankow, Mackay avg)
      1.36E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  79.99  L/kg (MCI method)
      Log Koc:  1.903       (MCI method)
      Koc    :  37.2  L/kg (Kow method)
      Log Koc:  1.570       (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 = 0.861 (BCF = 7.265 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4881 days (HL = 0.325 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.801 (BCF = 6.325)
   Log BAF Arnot-Gobas method (upper trophic) = 0.801 (BAF = 6.325)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00227 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.173  hours
    Half-Life from Model Lake :      89.71  hours   (3.738 days)

 Removal In Wastewater Treatment:
    Total removal:              48.54  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.24  percent
    Total to Air:               47.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.8            26.9         1000       
   Water     43.7            360          1000       
   Soil      42.3            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 151 hr