CAS Number: 106-72-9
SMILES : O=CC(CCC=C(C)C)C
CHEM   : 5-Heptenal, 2,6-dimethyl-
MOL FOR: C9 H16 O1 
MOL WT : 140.23
------------------------------ 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) =  3.04
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  184.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.759  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  101  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  120.05 @ 99.8 mm Hg deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  212
       log Kow used: 3.04 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1609.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.12E-004  atm-m3/mole  (5.19E+001 Pa-m3/mole)
   Group Method:   2.39E-004  atm-m3/mole  (2.42E+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:  6.606E-004 atm-m3/mole  (6.693E+001 Pa-m3/mole)
      VP:   0.759 mm Hg (source: MPBPVP)
      WS:   212 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -1.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.719
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7619
   Biowin6 (MITI Non-Linear Model):   0.8877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5325
 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):  92 Pa (0.69 mm Hg)
  Log Koa (Koawin est  ): 4.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-008 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.61E-006 
       Octanol/air (Koa) model:  1.03E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8812 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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):
      1.89E-006 (Junge-Pankow, Mackay avg)
      1.03E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  26.69  L/kg (MCI method)
      Log Koc:  1.426       (MCI method)
      Koc    :  238.4  L/kg (Kow method)
      Log Koc:  2.377       (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 = 1.672 (BCF = 47.04 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0247 days (HL = 0.9447 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.64)
   Log BAF Arnot-Gobas method (upper trophic) = 1.953 (BAF = 89.64)
       log Kow used: 3.04 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.109  hours
    Half-Life from Model Lake :      144.1  hours   (6.005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.58  percent
    Total to Air:                9.73  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           0.496        1000       
   Water     38.2            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 234 hr