CAS Num: 001639-09-4
SMILES : SCCCCCCC
CHEM   : 1-Heptanethiol
MOL FOR: C7 H16 S1 
MOL WT : 132.27
------------------------------ 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  174.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43 deg C
    BP  (exp database):  177 deg C
    VP  (exp database):  1.31E+00 mm Hg (1.75E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.6
       log Kow used: 3.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.26 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.548 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 :   1.43E-002  atm-m3/mole  (1.45E+003 Pa-m3/mole)
   Group Method:   1.65E-002  atm-m3/mole  (1.68E+003 Pa-m3/mole)
   Exper Database: 2.46E-02  atm-m3/mole  (2.49E+003 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:  3.271E-003 atm-m3/mole  (3.314E+002 Pa-m3/mole)
      VP:   1.12 mm Hg (source: MPBPVP)
      WS:   59.6 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  0.002  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6156
   Biowin6 (MITI Non-Linear Model):   0.7865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5947
 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):  175 Pa (1.31 mm Hg)
  Log Koa (Koawin est  ): 3.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-008 
       Octanol/air (Koa) model:  1.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-007 
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  1.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4291 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.97E-007 (Junge-Pankow, Mackay avg)
      1.03E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  436.8  L/kg (MCI method)
      Log Koc:  2.640       (MCI method)
      Koc    :  1691  L/kg (Kow method)
      Log Koc:  3.228       (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 = 2.123 (BCF = 132.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3077 days (HL = 0.4924 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.180 (BCF = 151.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.180 (BAF = 151.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0246 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      109.5  hours   (4.564 days)

 Removal In Wastewater Treatment:
    Total removal:              91.35  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    11.38  percent
    Total to Air:               79.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.51            5.3          1000       
   Water     60.9            360          1000       
   Soil      32.5            720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 101 hr