CAS Number: 61837-77-2
SMILES : CCCCCC(=O)CCSC
CHEM   : 1-methylsulfanyloctan-3-one
MOL FOR: C9 H18 O1 S1 
MOL WT : 174.30
------------------------------ 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) =  2.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  239.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0464  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  6.18  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  628.2
       log Kow used: 2.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.07 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.18E-006  atm-m3/mole  (2.21E-001 Pa-m3/mole)
   Group Method:   1.04E-006  atm-m3/mole  (1.06E-001 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:  1.694E-005 atm-m3/mole  (1.716E+000 Pa-m3/mole)
      VP:   0.0464 mm Hg (source: MPBPVP)
      WS:   628 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.360
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.8726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6086
   Biowin6 (MITI Non-Linear Model):   0.7197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 6.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  5.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  4.5E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1059 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.94E-005 (Junge-Pankow, Mackay avg)
      4.5E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  172.9  L/kg (MCI method)
      Log Koc:  2.238       (MCI method)
      Koc    :  250.3  L/kg (Kow method)
      Log Koc:  2.398       (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 = 1.189 (BCF = 15.46 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7856 days (HL = 0.1638 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.197 (BCF = 15.73)
   Log BAF Arnot-Gobas method (upper trophic) = 1.197 (BAF = 15.73)
       log Kow used: 2.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      744.6  hours   (31.02 days)
    Half-Life from Model Lake :       8233  hours   (343.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.614           6.4          1000       
   Water     26.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 454 hr