CAS Number: 51117-19-2
SMILES : O=C(OCC=C(CCC=C(C)C)C)C(CC)C
CHEM   : Butanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
MOL FOR: C15 H26 O2 
MOL WT : 238.37
------------------------------ 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) =  5.88
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  288.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0036  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.48  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2633
       log Kow used: 5.88 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8898 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 :   5.66E-003  atm-m3/mole  (5.74E+002 Pa-m3/mole)
   Group Method:   1.58E-003  atm-m3/mole  (1.60E+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:  4.288E-003 atm-m3/mole  (4.345E+002 Pa-m3/mole)
      VP:   0.0036 mm Hg (source: MPBPVP)
      WS:   0.263 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -0.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.516
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.4657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4011
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 6.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  8.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  6.44E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2231 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000363 (Junge-Pankow, Mackay avg)
      6.44E-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    :  1.294E+004  L/kg (Kow method)
      Log Koc:  4.112       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.168E-002  L/mol-sec
  Kb Half-Life at pH 8:     192.478  days   
  Kb Half-Life at pH 7:       5.270  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.543 (BCF = 3495 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2256 days (HL = 1.681 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.780 (BCF = 601.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.824 (BAF = 667.1)
       log Kow used: 5.88 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.148  hours
    Half-Life from Model Lake :      152.9  hours   (6.37 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.56  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0486          0.261        1000       
   Water     17.2            360          1000       
   Soil      81.2            720          1000       
   Sediment  1.51            3.24e+003    0          
     Persistence Time: 387 hr