CAS Number: 72934-05-5
SMILES : CCCCCCCC(=O)OCCC(C)CCC=C(C)C
CHEM   : 3,7-dimethyloct-6-enyl octanoate
MOL FOR: C18 H34 O2 
MOL WT : 282.47
------------------------------ 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) =  7.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  330.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0411  (Modified Grain method)
    Subcooled liquid VP: 0.00039 mm Hg (25 deg C, Mod-Grain method)
                       : 0.052 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.006017
       log Kow used: 7.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023064 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.28E-002  atm-m3/mole  (1.29E+003 Pa-m3/mole)
   Group Method:   5.48E-003  atm-m3/mole  (5.55E+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:  1.903E-002 atm-m3/mole  (1.928E+003 Pa-m3/mole)
      VP:   0.000308 mm Hg (source: MPBPVP)
      WS:   0.00602 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.791
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8957
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6668
   Biowin6 (MITI Non-Linear Model):   0.7537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3924
 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):  0.052 Pa (0.00039 mm Hg)
  Log Koa (Koawin est  ): 7.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.00121 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4118 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 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):
      0.00334 (Junge-Pankow, Mackay avg)
      0.00121 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.929E+004  L/kg (MCI method)
      Log Koc:  4.285       (MCI method)
      Koc    :  1.032E+005  L/kg (Kow method)
      Log Koc:  5.014       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.279 (BCF = 1901 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4494 days (HL = 2.814 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.175 (BCF = 149.6)
   Log BAF Arnot-Gobas method (upper trophic) = 3.077 (BAF = 1195)
       log Kow used: 7.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.895  hours
    Half-Life from Model Lake :      161.6  hours   (6.733 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0716          0.509        1000       
   Water     19.8            360          1000       
   Soil      75.8            720          1000       
   Sediment  4.31            3.24e+003    0          
     Persistence Time: 435 hr