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CAS Number: 133860-42-1
SMILES : Cc1cc(O)c(s1)C(=O)C
CHEM   : 1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
MOL FOR: C7 H8 O2 S1 
MOL WT : 156.20
------------------------------ 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) =  1.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  272.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.133  (Modified Grain method)
    Subcooled liquid VP: 0.00319 mm Hg (25 deg C, Mod-Grain method)
                       : 0.426 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3308
       log Kow used: 1.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6924e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.12E-010  atm-m3/mole  (6.20E-005 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:  6.213E-008 atm-m3/mole  (6.295E-003 Pa-m3/mole)
      VP:   0.001 mm Hg (source: MPBPVP)
      WS:   3.31E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.162
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8505
   Biowin2 (Non-Linear Model)     :   0.8610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.4465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0219
 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):  0.425 Pa (0.00319 mm Hg)
  Log Koa (Koawin est  ): 9.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-006 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000255 
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  0.0277 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3780 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000409 (Junge-Pankow, Mackay avg)
      0.0277 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  59.82  L/kg (MCI method)
      Log Koc:  1.777       (MCI method)
      Koc    :  141.4  L/kg (Kow method)
      Log Koc:  2.150       (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 = 0.112 (BCF = 1.294 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8654 days (HL = 0.01363 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.302 (BCF = 2.005)
   Log BAF Arnot-Gobas method (upper trophic) = 0.302 (BAF = 2.005)
       log Kow used: 1.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+006  hours   (4.982E+004 days)
    Half-Life from Model Lake : 1.304E+007  hours   (5.435E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0106          1.28         1000       
   Water     21.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.0933          3.24e+003    0          
     Persistence Time: 691 hr