CAS Number: 40853-56-3
SMILES : CC(C)C(COC(=O)C)=CCC(C)C
CHEM   : 2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate
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) =  4.49
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  226.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0938  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  12.5  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.57
       log Kow used: 4.49 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.255 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 :   2.33E-003  atm-m3/mole  (2.36E+002 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:  3.725E-003 atm-m3/mole  (3.775E+002 Pa-m3/mole)
      VP:   0.0938 mm Hg (source: MPBPVP)
      WS:   6.57 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -1.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.5080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2568
 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):  11.7 Pa (0.088 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  6.37E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5807 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 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):
      1.48E-005 (Junge-Pankow, Mackay avg)
      6.37E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  451.9  L/kg (MCI method)
      Log Koc:  2.655       (MCI method)
      Koc    :  2203  L/kg (Kow method)
      Log Koc:  3.343       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.628 (BCF = 424.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4367 days (HL = 0.3658 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.171 (BAF = 148.3)
       log Kow used: 4.49 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.791  hours
    Half-Life from Model Lake :      137.6  hours   (5.734 days)
 
 Removal In Wastewater Treatment:
    Total removal:              71.48  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    47.00  percent
    Total to Air:               24.11  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            0.518        1000       
   Water     26.2            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.474           3.24e+003    0          
     Persistence Time: 248 hr