CAS Number: 51755-72-7
SMILES : CCCC(CC(=O))S
CHEM   : 3-sulfanylhexanal
MOL FOR: C6 H12 O1 S1 
MOL WT : 132.22
------------------------------ 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) =  1.67
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  193.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.493  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  65.7  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3386
       log Kow used: 1.67 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4253.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Thiols and Mercaptans
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.48E-006  atm-m3/mole  (7.58E-001 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:  2.533E-005 atm-m3/mole  (2.567E+000 Pa-m3/mole)
      VP:   0.493 mm Hg (source: MPBPVP)
      WS:   3.39E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -3.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.185
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9692
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8282
   Biowin6 (MITI Non-Linear Model):   0.9346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7912
 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):  59.9 Pa (0.449 mm Hg)
  Log Koa (Koawin est  ): 5.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-008 
       Octanol/air (Koa) model:  3.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  3.01E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4389 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.91E-006 (Junge-Pankow, Mackay avg)
      3.01E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9.556  L/kg (MCI method)
      Log Koc:  0.980       (MCI method)
      Koc    :  41.64  L/kg (Kow method)
      Log Koc:  1.620       (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 = 0.768 (BCF = 5.861 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9903 days (HL = 0.1022 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.565)
   Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.565)
       log Kow used: 1.67 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.18  hours   (3.799 days)
    Half-Life from Model Lake :       1091  hours   (45.46 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           1.98         1000       
   Water     40.5            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 356 hr