CAS Num: 068084-03-7
SMILES : O=C(OCCC(C)C)C(S)CC(=O)OCCC(C)C
CHEM   : Butanedioic acid, mercapto-, bis(3-methylbutyl) ester
MOL FOR: C14 H26 O4 S1 
MOL WT : 290.42
------------------------------ 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  317.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000771  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.103  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.789
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3331 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 :   1.90E-007  atm-m3/mole  (1.92E-002 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:  6.152E-005 atm-m3/mole  (6.234E+000 Pa-m3/mole)
      VP:   0.000771 mm Hg (source: MPBPVP)
      WS:   4.79 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9576
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6323
   Biowin6 (MITI Non-Linear Model):   0.7231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4939
 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):  0.103 Pa (0.000771 mm Hg)
  Log Koa (Koawin est  ): 9.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  0.000363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5698 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00169 (Junge-Pankow, Mackay avg)
      0.0282 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  403.6  L/kg (MCI method)
      Log Koc:  2.606       (MCI method)
      Koc    :  1096  L/kg (Kow method)
      Log Koc:  3.040       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.139E-002  L/mol-sec
  Kb Half-Life at pH 8:     156.093  days   
  Kb Half-Life at pH 7:       4.274  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.344 (BCF = 220.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0284 days (HL = 0.009368 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.51)
   Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.51)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5253  hours   (218.9 days)
    Half-Life from Model Lake : 5.745E+004  hours   (2394 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            5.08         1000       
   Water     24.4            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.402           3.24e+003    0          
     Persistence Time: 485 hr