CAS Number: 64549-15-1
SMILES : CCCC(=O)C(CC)SC
CHEM   : 
MOL FOR: C8 H16 O1 S1 
MOL WT : 160.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  1.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  209.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.219  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  29.2  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2218
       log Kow used: 1.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2032.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.64E-006  atm-m3/mole  (1.66E-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:  2.082E-005 atm-m3/mole  (2.110E+000 Pa-m3/mole)
      VP:   0.219 mm Hg (source: MPBPVP)
      WS:   2.22E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.914
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4519
   Biowin6 (MITI Non-Linear Model):   0.4948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1176
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 5.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  2.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  1.61E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2014 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.47E-006 (Junge-Pankow, Mackay avg)
      1.61E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  89.22  L/kg (MCI method)
      Log Koc:  1.950       (MCI method)
      Koc    :  121.1  L/kg (Kow method)
      Log Koc:  2.083       (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 v3.01):
   Log BCF from regression-based method = 0.817 (BCF = 6.557 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9759 days (HL = 0.1057 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.717 (BCF = 5.217)
   Log BAF Arnot-Gobas method (upper trophic) = 0.717 (BAF = 5.217)
       log Kow used: 1.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      453.3  hours   (18.89 days)
    Half-Life from Model Lake :       5051  hours   (210.5 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.965           10.2         1000       
   Water     28.3            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 442 hr