CAS Number: 896447-13-5
SMILES : CCCCCCOC(CCCCC)OCCC(C)C
CHEM   : hexanal hexyl isoamyl acetal
MOL FOR: C17 H36 O2 
MOL WT : 272.48
------------------------------ 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) =  6.53
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  305.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00229  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.305  (Modified Grain method)
    Subcooled liquid VP: 0.00271 mm Hg (25 deg C, Mod-Grain method)
                       : 0.361 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04657
       log Kow used: 6.53 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17331 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.67E-003  atm-m3/mole  (2.71E+002 Pa-m3/mole)
   Group Method:   5.35E-003  atm-m3/mole  (5.42E+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:  1.763E-002 atm-m3/mole  (1.786E+003 Pa-m3/mole)
      VP:   0.00229 mm Hg (source: MPBPVP)
      WS:   0.0466 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -0.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1400
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.2785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.000609 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2090 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000482 (Junge-Pankow, Mackay avg)
      0.000609 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4504  L/kg (MCI method)
      Log Koc:  3.654       (MCI method)
      Koc    :  2.269E+004  L/kg (Kow method)
      Log Koc:  4.356       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.604 (BCF = 401.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6580 days (HL = 4.55 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.025 (BCF = 1059)
   Log BAF Arnot-Gobas method (upper trophic) = 3.630 (BAF = 4268)
       log Kow used: 6.53 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00267 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.046  hours
    Half-Life from Model Lake :      160.7  hours   (6.697 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.999           5.94         1000       
   Water     17.4            360          1000       
   Soil      79.6            720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 393 hr