CAS Number: 53119-25-8
SMILES : CCCCC(=O)c1cccs1
CHEM   : 1-thiophen-2-ylpentan-1-one
MOL FOR: C9 H12 O1 S1 
MOL WT : 168.26
------------------------------ 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) =  2.97
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  255.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.41  (Modified Grain method)
    Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)
                       : 2.68 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.3
       log Kow used: 2.97 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.25E-005  atm-m3/mole  (1.26E+000 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:  1.280E-005 atm-m3/mole  (1.297E+000 Pa-m3/mole)
      VP:   0.0106 mm Hg (source: MPBPVP)
      WS:   183 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.262
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7827
   Biowin2 (Non-Linear Model)     :   0.8819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5026
   Biowin6 (MITI Non-Linear Model):   0.5424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1614
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 6.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  4.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  3.59E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3456 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.5E-005 (Junge-Pankow, Mackay avg)
      3.59E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  180.2  L/kg (MCI method)
      Log Koc:  2.256       (MCI method)
      Koc    :  580.1  L/kg (Kow method)
      Log Koc:  2.763       (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 = 1.040 (BCF = 10.95 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4428 days (HL = 0.3607 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.769 (BCF = 58.72)
   Log BAF Arnot-Gobas method (upper trophic) = 1.769 (BAF = 58.72)
       log Kow used: 2.97 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.08  hours   (2.587 days)
    Half-Life from Model Lake :        786  hours   (32.75 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.30  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            16.7         1000       
   Water     26              360          1000       
   Soil      72.2            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 446 hr