CAS Num: 076649-22-4
SMILES : CCCCCC(=O)OCC=C(C)C
CHEM   : Hexanoic acid, 3-methyl-2-butenyl ester
MOL FOR: C11 H20 O2 
MOL WT : 184.28
------------------------------ 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  230.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0769  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  10.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.2
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.563 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 :   1.76E-003  atm-m3/mole  (1.78E+002 Pa-m3/mole)
   Group Method:   9.30E-004  atm-m3/mole  (9.42E+001 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:  1.227E-003 atm-m3/mole  (1.243E+002 Pa-m3/mole)
      VP:   0.0769 mm Hg (source: MPBPVP)
      WS:   15.2 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -1.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7621
   Biowin6 (MITI Non-Linear Model):   0.8683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5079
 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):  9.68 Pa (0.0726 mm Hg)
  Log Koa (Koawin est  ): 5.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-007 
       Octanol/air (Koa) model:  4.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  3.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1647 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 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):
      1.8E-005 (Junge-Pankow, Mackay avg)
      3.77E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  328.2  L/kg (MCI method)
      Log Koc:  2.516       (MCI method)
      Koc    :  1411  L/kg (Kow method)
      Log Koc:  3.149       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.401 (BCF = 251.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5076 days (HL = 0.3108 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.084 (BCF = 121.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.084 (BAF = 121.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.24  hours
    Half-Life from Model Lake :      138.3  hours   (5.761 days)

 Removal In Wastewater Treatment:
    Total removal:              51.42  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    32.86  percent
    Total to Air:               18.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           0.519        1000       
   Water     23.2            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 299 hr