CAS Number: 2224-02-4
SMILES : C1C(CSS1)C(=O)O
CHEM   : dithiolane-4-carboxylic acid
MOL FOR: C4 H6 O2 S2 
MOL WT : 150.21
------------------------------ 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) =  1.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  276.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.249  (Modified Grain method)
    Subcooled liquid VP: 0.00669 mm Hg (25 deg C, Mod-Grain method)
                       : 0.892 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.123e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19649 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.28E-009  atm-m3/mole  (5.35E-004 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:  3.291E-008 atm-m3/mole  (3.335E-003 Pa-m3/mole)
      VP:   0.00187 mm Hg (source: MPBPVP)
      WS:   1.12E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -6.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.096
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.8204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2318  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4983
   Biowin6 (MITI Non-Linear Model):   0.4176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.892 Pa (0.00669 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-006 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.00244 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3986 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000195 (Junge-Pankow, Mackay avg)
      0.00244 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9.083  L/kg (MCI method)
      Log Koc:  0.958       (MCI method)
      Koc    :  8.845  L/kg (Kow method)
      Log Koc:  0.947       (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) = -0.8965 days (HL = 0.1269 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.507 (BCF = 3.21)
   Log BAF Arnot-Gobas method (upper trophic) = 0.507 (BAF = 3.21)
       log Kow used: 1.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+005  hours   (5663 days)
    Half-Life from Model Lake : 1.483E+006  hours   (6.178E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0616          1.08         1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 487 hr