CAS Num: 013679-72-6
SMILES : s1c(C(=O)C)c(C)cc1
CHEM   : 2-ACETYL-3-METHYL THIOPHENE
MOL FOR: C7 H8 O1 S1 
MOL WT : 140.20
------------------------------ 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  219.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Modified Grain method)
    VP (Pa, 25 deg C) :  14.9  (Modified Grain method)
    Subcooled liquid VP: 0.127 mm Hg (25 deg C, Mod-Grain method)
                       : 16.9 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1510
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5344.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.88E-006  atm-m3/mole  (5.96E-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:  1.368E-005 atm-m3/mole  (1.386E+000 Pa-m3/mole)
      VP:   0.112 mm Hg (source: MPBPVP)
      WS:   1.51E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -3.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.7580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.4697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1980
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  8.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9175 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.03E-005 (Junge-Pankow, Mackay avg)
      8.96E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  46.58  L/kg (MCI method)
      Log Koc:  1.668       (MCI method)
      Koc    :  177.5  L/kg (Kow method)
      Log Koc:  2.249       (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 = 0.429 (BCF = 2.683 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9377 days (HL = 0.1154 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.953 (BCF = 8.975)
   Log BAF Arnot-Gobas method (upper trophic) = 0.953 (BAF = 8.975)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.1  hours   (4.963 days)
    Half-Life from Model Lake :       1399  hours   (58.28 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            11.2         1000       
   Water     31              360          1000       
   Soil      67.7            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 416 hr