CAS Number: 5287-45-6
SMILES : CC(=CCS)C
CHEM   : 3-methylbut-2-ene-1-thiol
MOL FOR: C5 H10 S1 
MOL WT : 102.20
------------------------------ 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) =  2.58
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  131.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.25E+003  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  718.8
       log Kow used: 2.58 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.68 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiols and Mercaptans
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.43E-003  atm-m3/mole  (8.54E+002 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:  1.757E-003 atm-m3/mole  (1.780E+002 Pa-m3/mole)
      VP:   9.39 mm Hg (source: MPBPVP)
      WS:   719 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -0.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.043
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.5181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  1.16E+003 Pa (8.68 mm Hg)
  Log Koa (Koawin est  ): 3.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-009 
       Octanol/air (Koa) model:  2.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-008 
       Mackay model           :  2.07E-007 
       Octanol/air (Koa) model:  2.17E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9572 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.51E-007 (Junge-Pankow, Mackay avg)
      2.17E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  110.6  L/kg (MCI method)
      Log Koc:  2.044       (MCI method)
      Koc    :  173.3  L/kg (Kow method)
      Log Koc:  2.239       (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 = 1.370 (BCF = 23.47 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3924 days (HL = 0.4051 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.510 (BCF = 32.34)
   Log BAF Arnot-Gobas method (upper trophic) = 1.510 (BAF = 32.34)
       log Kow used: 2.58 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00843 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.102  hours
    Half-Life from Model Lake :      96.79  hours   (4.033 days)
 
 Removal In Wastewater Treatment:
    Total removal:              77.04  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               75.37  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.609           0.486        1000       
   Water     69.3            360          1000       
   Soil      29.7            720          1000       
   Sediment  0.433           3.24e+003    0          
     Persistence Time: 90.4 hr