CAS Number: 876748-60-6
SMILES : CCCC1CCOC(C=CCCC)S1
CHEM   : 2-pentenyl-4-propyl-1,3-oxathiane
MOL FOR: C12 H22 O1 S1 
MOL WT : 214.37
------------------------------ 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) =  4.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  284.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00239  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.318  (Modified Grain method)
    Subcooled liquid VP: 0.00435 mm Hg (25 deg C, Mod-Grain method)
                       : 0.58 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.64
       log Kow used: 4.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.899 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.57E-005  atm-m3/mole  (4.63E+000 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:  5.792E-005 atm-m3/mole  (5.868E+000 Pa-m3/mole)
      VP:   0.00239 mm Hg (source: MPBPVP)
      WS:   11.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -2.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.829
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.1651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.1491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1023
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 6.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  1.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.000132 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.5212 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 197.1212 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0003 (Junge-Pankow, Mackay avg)
      0.000132 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2024  L/kg (MCI method)
      Log Koc:  3.306       (MCI method)
      Koc    :  1266  L/kg (Kow method)
      Log Koc:  3.102       (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 = 2.372 (BCF = 235.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1863 days (HL = 1.536 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.636 (BCF = 432.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.637 (BAF = 433.6)
       log Kow used: 4.10 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.25  hours
    Half-Life from Model Lake :      343.7  hours   (14.32 days)
 
 Removal In Wastewater Treatment:
    Total removal:              36.07  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    34.17  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0978          0.826        1000       
   Water     22.3            360          1000       
   Soil      76.1            720          1000       
   Sediment  1.48            3.24e+003    0          
     Persistence Time: 450 hr