CAS Number: 253596-70-2
SMILES : O=C(OCC=CCCCC)CC(C)C
CHEM   : [(E)-hept-2-enyl] 3-methylbutanoate
MOL FOR: C12 H22 O2 
MOL WT : 198.31
------------------------------ 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) =  4.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  242.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0406  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  5.41  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.351
       log Kow used: 4.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.431 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.98E-003  atm-m3/mole  (2.00E+002 Pa-m3/mole)
   Group Method:   1.81E-003  atm-m3/mole  (1.84E+002 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:  1.668E-003 atm-m3/mole  (1.690E+002 Pa-m3/mole)
      VP:   0.0406 mm Hg (source: MPBPVP)
      WS:   6.35 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.592
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6759
   Biowin6 (MITI Non-Linear Model):   0.8038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2685
 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):  5.21 Pa (0.0391 mm Hg)
  Log Koa (Koawin est  ): 5.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  9.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-005 
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  7.68E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8493 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.4493 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.772 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):
      3.34E-005 (Junge-Pankow, Mackay avg)
      7.68E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  598  L/kg (MCI method)
      Log Koc:  2.777       (MCI method)
      Koc    :  2231  L/kg (Kow method)
      Log Koc:  3.349       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.639 (BCF = 435.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5249 days (HL = 0.2986 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.088 (BCF = 122.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.088 (BAF = 122.5)
       log Kow used: 4.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.893  hours
    Half-Life from Model Lake :      138.7  hours   (5.78 days)
 
 Removal In Wastewater Treatment:
    Total removal:              69.39  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    48.67  percent
    Total to Air:               20.32  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.394           1.38         1000       
   Water     22.5            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.512           3.24e+003    0          
     Persistence Time: 293 hr