CAS Num: 000123-05-7
SMILES : O=CC(CCCC)CC
CHEM   : Hexanal, 2-ethyl-
MOL FOR: C8 H16 O1 
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  163.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  291  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-100 deg C
    BP  (exp database):  163 deg C
    VP  (exp database):  1.80E+00 mm Hg (2.40E+002 Pa) at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  455.6
       log Kow used: 2.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (25 deg C)
        Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1394.1 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.71E-004  atm-m3/mole  (3.76E+001 Pa-m3/mole)
   Group Method:   7.39E-004  atm-m3/mole  (7.48E+001 Pa-m3/mole)
   Exper Database: 7.59E-04  atm-m3/mole  (7.69E+001 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:  8.073E-004 atm-m3/mole  (8.180E+001 Pa-m3/mole)
      VP:   2.18 mm Hg (source: MPBPVP)
      WS:   456 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -1.508  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2365  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8899
   Biowin6 (MITI Non-Linear Model):   0.9618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4199
 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):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 4.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  4.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  3.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9806 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.26E-007 (Junge-Pankow, Mackay avg)
      3.24E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  18.23  L/kg (MCI method)
      Log Koc:  1.261       (MCI method)
      Koc    :  156.6  L/kg (Kow method)
      Log Koc:  2.195       (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 = 1.453 (BCF = 28.39 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3575 days (HL = 0.4391 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.616 (BCF = 41.3)
   Log BAF Arnot-Gobas method (upper trophic) = 1.616 (BAF = 41.3)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000759 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.029  hours
    Half-Life from Model Lake :      117.1  hours   (4.878 days)

 Removal In Wastewater Treatment:
    Total removal:              27.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:               23.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.06            7.56         1000       
   Water     52.1            360          1000       
   Soil      42.7            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 141 hr