CAS Num: 016630-52-7
SMILES : O=CCC(SC)C
CHEM   : Butanal, 3-(methylthio)-
MOL FOR: C5 H10 O1 S1 
MOL WT : 118.19
------------------------------ 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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  160.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  331  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.994e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41760 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.28E-006  atm-m3/mole  (1.29E-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:  1.934E-005 atm-m3/mole  (1.960E+000 Pa-m3/mole)
      VP:   2.48 mm Hg (source: MPBPVP)
      WS:   1.99E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -4.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7715
   Biowin6 (MITI Non-Linear Model):   0.9025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6596
 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):  301 Pa (2.26 mm Hg)
  Log Koa (Koawin est  ): 5.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-009 
       Octanol/air (Koa) model:  3.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-007 
       Mackay model           :  7.96E-007 
       Octanol/air (Koa) model:  2.54E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5644 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      5.78E-007 (Junge-Pankow, Mackay avg)
      2.54E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.243  L/kg (MCI method)
      Log Koc:  0.720       (MCI method)
      Koc    :  14.29  L/kg (Kow method)
      Log Koc:  1.155       (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) = -1.0156 days (HL = 0.09647 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.164 (BCF = 1.459)
   Log BAF Arnot-Gobas method (upper trophic) = 0.164 (BAF = 1.459)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      498.4  hours   (20.77 days)
    Half-Life from Model Lake :       5528  hours   (230.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.424           3.07         1000       
   Water     43.2            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 357 hr