CAS Num: 040790-04-3
SMILES : O=C(CCSCCC(=O)C)C
CHEM   : 2-Butanone, 4,4 -thiobis-
MOL FOR: C8 H14 O2 S1 
MOL WT : 174.26
------------------------------ 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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  256.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0142  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.89  (Modified Grain method)
    Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)
                       : 2.51 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.293e+004
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51745 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.27E-010  atm-m3/mole  (6.35E-005 Pa-m3/mole)
   Group Method:   3.62E-011  atm-m3/mole  (3.67E-006 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:  3.504E-008 atm-m3/mole  (3.550E-003 Pa-m3/mole)
      VP:   0.0142 mm Hg (source: MPBPVP)
      WS:   9.29E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -7.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6782
   Biowin2 (Non-Linear Model)     :   0.4081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7691  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6277
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  2.51 Pa (0.0188 mm Hg)
  Log Koa (Koawin est  ): 7.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  5.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-005 
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.000451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4518 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.95E-005 (Junge-Pankow, Mackay avg)
      0.000451 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10.32  L/kg (MCI method)
      Log Koc:  1.014       (MCI method)
      Koc    :  15.46  L/kg (Kow method)
      Log Koc:  1.189       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8289 days (HL = 0.01483 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9162)
   Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.135E+007  hours   (8.896E+005 days)
    Half-Life from Model Lake : 2.329E+008  hours   (9.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000768        4.25         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 641 hr