CAS Num: 000107-96-0
SMILES : O=C(O)CCS
CHEM   : Propanoic acid, 3-mercapto-
MOL FOR: C3 H6 O2 S1 
MOL WT : 106.14
------------------------------ 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) =  0.52
    Log Kow (Exper. database match) =  0.43
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  216.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.155  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  20.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  111 @ 15 mm Hg deg C
    VP  (exp database):  4.98E-02 mm Hg (6.64E+000 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.194e+005
       log Kow used: 0.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98775 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiols and Mercaptans-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.58E-008  atm-m3/mole  (2.61E-003 Pa-m3/mole)
   Group Method:   2.87E-009  atm-m3/mole  (2.91E-004 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.813E-007 atm-m3/mole  (1.837E-002 Pa-m3/mole)
      VP:   0.155 mm Hg (source: MPBPVP)
      WS:   1.19E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (exp database)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3292  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6764
   Biowin6 (MITI Non-Linear Model):   0.8108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  6.64 Pa (0.0498 mm Hg)
  Log Koa (Koawin est  ): 6.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-007 
       Octanol/air (Koa) model:  6.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  5.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8424 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.62E-005 (Junge-Pankow, Mackay avg)
      5.01E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.624  L/kg (MCI method)
      Log Koc:  0.419       (MCI method)
      Koc    :  2.475  L/kg (Kow method)
      Log Koc:  0.394       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2484 days (HL = 0.05644 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.038 (BCF = 1.091)
   Log BAF Arnot-Gobas method (upper trophic) = 0.038 (BAF = 1.091)
       log Kow used: 0.43 (expkow database)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.102E+005  hours   (8757 days)
    Half-Life from Model Lake : 2.293E+006  hours   (9.554E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0906          5.99         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 377 hr