CAS Number: 85409-36-5
SMILES : CCC(C)C(=O)OCCC(C)CCC=C(C)C
CHEM   : 3,7-dimethyloct-6-enyl 2-methylbutanoate
MOL FOR: C15 H28 O2 
MOL WT : 240.39
------------------------------ 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) =  5.96
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  278.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  0.774  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2171
       log Kow used: 5.96 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3433 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.45E-003  atm-m3/mole  (5.53E+002 Pa-m3/mole)
   Group Method:   3.01E-003  atm-m3/mole  (3.05E+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:  8.450E-003 atm-m3/mole  (8.562E+002 Pa-m3/mole)
      VP:   0.0058 mm Hg (source: MPBPVP)
      WS:   0.217 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -0.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.612
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4947
   Biowin6 (MITI Non-Linear Model):   0.5264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3348
 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):  0.811 Pa (0.00608 mm Hg)
  Log Koa (Koawin est  ): 6.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  8.04E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3104 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 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):
      0.000215 (Junge-Pankow, Mackay avg)
      8.04E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2863  L/kg (MCI method)
      Log Koc:  3.457       (MCI method)
      Koc    :  1.433E+004  L/kg (Kow method)
      Log Koc:  4.156       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.782  years  
  Kb Half-Life at pH 7:      17.815  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.600 (BCF = 3979 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0193 days (HL = 0.9566 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.528 (BCF = 337.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.547 (BAF = 352.3)
       log Kow used: 5.96 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.884  hours
    Half-Life from Model Lake :      150.6  hours   (6.273 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.32  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           0.514        1000       
   Water     17.9            360          1000       
   Soil      80.4            720          1000       
   Sediment  1.56            3.24e+003    0          
     Persistence Time: 362 hr