CAS Number: 136954-21-7
SMILES : CCCC(CCOC(=O)CCC)S
CHEM   : 3-sulfanylhexyl butanoate
MOL FOR: C10 H20 O2 S1 
MOL WT : 204.33
------------------------------ 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) =  3.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  262.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.84  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.87
       log Kow used: 3.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.643 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Thiols and Mercaptans
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.52E-005  atm-m3/mole  (4.58E+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:  1.242E-004 atm-m3/mole  (1.259E+001 Pa-m3/mole)
      VP:   0.0138 mm Hg (source: MPBPVP)
      WS:   29.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8244
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.8305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8389
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  5.08E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0457 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.4E-005 (Junge-Pankow, Mackay avg)
      5.08E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  343.5  L/kg (MCI method)
      Log Koc:  2.536       (MCI method)
      Koc    :  785.3  L/kg (Kow method)
      Log Koc:  2.895       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.096 (BCF = 124.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2461 days (HL = 0.05674 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.373 (BCF = 23.59)
   Log BAF Arnot-Gobas method (upper trophic) = 1.373 (BAF = 23.59)
       log Kow used: 3.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.97  hours
    Half-Life from Model Lake :      337.8  hours   (14.07 days)
 
 Removal In Wastewater Treatment:
    Total removal:              19.60  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.41  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.488           4.07         1000       
   Water     23.9            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.346           3.24e+003    0          
     Persistence Time: 434 hr