CAS Number: 54051-19-3
SMILES : CC(CC(=O)OC)S
CHEM   : methyl 3-sulfanylbutanoate
MOL FOR: C5 H10 O2 S1 
MOL WT : 134.19
------------------------------ 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) =  1.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  167.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  239  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7947
       log Kow used: 1.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7201.6 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 :   1.10E-005  atm-m3/mole  (1.11E+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:  3.977E-005 atm-m3/mole  (4.030E+000 Pa-m3/mole)
      VP:   1.79 mm Hg (source: MPBPVP)
      WS:   7.95E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.577
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6562
   Biowin6 (MITI Non-Linear Model):   0.8125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  217 Pa (1.63 mm Hg)
  Log Koa (Koawin est  ): 4.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  9.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  7.41E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8534 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.01E-007 (Junge-Pankow, Mackay avg)
      7.41E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  16.32  L/kg (MCI method)
      Log Koc:  1.213       (MCI method)
      Koc    :  34.66  L/kg (Kow method)
      Log Koc:  1.540       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.476 (BCF = 2.989 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9419 days (HL = 0.01143 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.399)
   Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.399)
       log Kow used: 1.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.84  hours   (2.618 days)
    Half-Life from Model Lake :      782.6  hours   (32.61 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.682           4.95         1000       
   Water     37.3            360          1000       
   Soil      62              720          1000       
   Sediment  0.0938          3.24e+003    0          
     Persistence Time: 369 hr