CAS Number: 888021-82-7
SMILES : CCOC(=O)C(C)C(C)S
CHEM   : (+/-)-Ethyl 3-mercapto-2-methylbutanoate
MOL FOR: C7 H14 O2 S1 
MOL WT : 162.25
------------------------------ 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) =  2.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  196.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.438  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  58.4  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1006
       log Kow used: 2.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1230.5 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 :   1.93E-005  atm-m3/mole  (1.96E+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:  9.295E-005 atm-m3/mole  (9.418E+000 Pa-m3/mole)
      VP:   0.438 mm Hg (source: MPBPVP)
      WS:   1.01E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.233
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5225
   Biowin6 (MITI Non-Linear Model):   0.6402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4635
 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):  53.3 Pa (0.4 mm Hg)
  Log Koa (Koawin est  ): 5.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  4.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  3.36E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8483 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.27E-006 (Junge-Pankow, Mackay avg)
      3.36E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  49.7  L/kg (MCI method)
      Log Koc:  1.696       (MCI method)
      Koc    :  109.1  L/kg (Kow method)
      Log Koc:  2.038       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.075 (BCF = 11.89 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6807 days (HL = 0.02086 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.672 (BCF = 4.697)
   Log BAF Arnot-Gobas method (upper trophic) = 0.672 (BAF = 4.697)
       log Kow used: 2.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.94  hours   (1.664 days)
    Half-Life from Model Lake :      542.5  hours   (22.61 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           4.77         1000       
   Water     30.6            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 400 hr