CAS Number: 136954-22-8
SMILES : CCCCCC(=O)OCCC(CCC)S
CHEM   : 3-sulfanylhexyl hexanoate
MOL FOR: C12 H24 O2 S1 
MOL WT : 232.38
------------------------------ 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) =  4.66
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  294.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00255  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.34  (Modified Grain method)
    Subcooled liquid VP: 0.00262 mm Hg (25 deg C, Mod-Grain method)
                       : 0.349 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.077
       log Kow used: 4.66 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1715 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 :   7.97E-005  atm-m3/mole  (8.07E+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:  2.534E-004 atm-m3/mole  (2.568E+001 Pa-m3/mole)
      VP:   0.00255 mm Hg (source: MPBPVP)
      WS:   3.08 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -2.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.147
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9195
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1242  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7100
   Biowin6 (MITI Non-Linear Model):   0.8373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5731
 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):  0.349 Pa (0.00262 mm Hg)
  Log Koa (Koawin est  ): 7.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-006 
       Octanol/air (Koa) model:  3.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00031 
       Mackay model           :  0.000687 
       Octanol/air (Koa) model:  0.000275 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8718 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000498 (Junge-Pankow, Mackay avg)
      0.000275 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1141  L/kg (MCI method)
      Log Koc:  3.057       (MCI method)
      Koc    :  2736  L/kg (Kow method)
      Log Koc:  3.437       (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 = 1.369 (BCF = 23.41 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9337 days (HL = 0.1165 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.695 (BCF = 49.59)
   Log BAF Arnot-Gobas method (upper trophic) = 1.695 (BAF = 49.59)
       log Kow used: 4.66 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.75  hours
    Half-Life from Model Lake :        267  hours   (11.12 days)
 
 Removal In Wastewater Treatment:
    Total removal:              64.85  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.96  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           3.9          1000       
   Water     21.6            360          1000       
   Soil      77              720          1000       
   Sediment  0.856           3.24e+003    0          
     Persistence Time: 439 hr