CAS Number: 1468-83-3
SMILES : CC(=O)c1ccsc1
CHEM   : 3-Acetylthiophene
MOL FOR: C6 H6 O1 S1 
MOL WT : 126.17
------------------------------ 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) =  1.49
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  199.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.095  (Modified Grain method)
    VP (Pa, 25 deg C) :  12.7  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.201 mm Hg (25 deg C, Mod-Grain method)
                       : 26.8 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8307
       log Kow used: 1.24 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16123 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.33E-006  atm-m3/mole  (5.40E-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:  1.899E-006 atm-m3/mole  (1.924E-001 Pa-m3/mole)
      VP:   0.095 mm Hg (source: MPBPVP)
      WS:   8.31E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (exp database)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.902
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.5241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 4.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  1.57E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7895 E-12 cm3/molecule-sec
      Half-Life =     1.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.5E-006 (Junge-Pankow, Mackay avg)
      1.57E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  28.45  L/kg (MCI method)
      Log Koc:  1.454       (MCI method)
      Koc    :  64.06  L/kg (Kow method)
      Log Koc:  1.807       (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 = -0.100 (BCF = 0.7944 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9724 days (HL = 0.1066 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.371 (BCF = 2.351)
   Log BAF Arnot-Gobas method (upper trophic) = 0.371 (BAF = 2.351)
       log Kow used: 1.24 (expkow database)
 
 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      124.5  hours   (5.189 days)
    Half-Life from Model Lake :       1453  hours   (60.53 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            29.2         1000       
   Water     33.3            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 409 hr