CAS Number: 63458-78-6
SMILES : CCCC(=O)C(CC)S
CHEM   : 
MOL FOR: C7 H14 O1 S1 
MOL WT : 146.25
------------------------------ 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) =  1.60
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  202.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.325  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  43.3  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3391
       log Kow used: 1.60 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2002.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Thiols and Mercaptans
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.46E-006  atm-m3/mole  (5.53E-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:  1.844E-005 atm-m3/mole  (1.869E+000 Pa-m3/mole)
      VP:   0.325 mm Hg (source: MPBPVP)
      WS:   3.39E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -3.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.251
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6848
   Biowin2 (Non-Linear Model)     :   0.6175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4932
   Biowin6 (MITI Non-Linear Model):   0.5902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1972
 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):  39.7 Pa (0.298 mm Hg)
  Log Koa (Koawin est  ): 5.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-008 
       Octanol/air (Koa) model:  4.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-006 
       Mackay model           :  6.04E-006 
       Octanol/air (Koa) model:  3.5E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9406 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.38E-006 (Junge-Pankow, Mackay avg)
      3.5E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  46.77  L/kg (MCI method)
      Log Koc:  1.670       (MCI method)
      Koc    :  101.3  L/kg (Kow method)
      Log Koc:  2.006       (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 = 0.722 (BCF = 5.277 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2290 days (HL = 0.05902 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.552 (BCF = 3.565)
   Log BAF Arnot-Gobas method (upper trophic) = 0.552 (BAF = 3.565)
       log Kow used: 1.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.9  hours   (5.455 days)
    Half-Life from Model Lake :       1530  hours   (63.73 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.539           4.67         1000       
   Water     31.2            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 413 hr