CAS Number: 2432-82-8
SMILES : S(C)C(=O)CCCCCC
CHEM   : HEPTANETHIOIC ACID, S-METHYL ESTER
MOL FOR: C8 H16 O1 S1 
MOL WT : 160.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  2.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  221.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  16.2  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  351.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.34 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.57E-004  atm-m3/mole  (2.61E+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:  7.258E-005 atm-m3/mole  (7.354E+000 Pa-m3/mole)
      VP:   0.121 mm Hg (source: MPBPVP)
      WS:   352 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.659
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.5212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 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):  15.1 Pa (0.113 mm Hg)
  Log Koa (Koawin est  ): 4.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-006 
       Mackay model           :  1.59E-005 
       Octanol/air (Koa) model:  8.96E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0418 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.16E-005 (Junge-Pankow, Mackay avg)
      8.96E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  31.74  L/kg (MCI method)
      Log Koc:  1.502       (MCI method)
      Koc    :  150.7  L/kg (Kow method)
      Log Koc:  2.178       (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 v3.01):
   Log BCF from regression-based method = 1.435 (BCF = 27.21 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4794 days (HL = 0.3316 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.562 (BCF = 36.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.562 (BAF = 36.45)
       log Kow used: 2.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.176  hours
    Half-Life from Model Lake :      151.7  hours   (6.321 days)
 
 Removal In Wastewater Treatment:
    Total removal:              14.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:               10.59  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.92            23.2         1000       
   Water     34.9            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 253 hr