CAS Number: 52475-86-2
SMILES : O=CC(CCC(=C1)CCC=C(C)C)(C1)C
CHEM   : 3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methyl-3-pentenyl)-
MOL FOR: C14 H22 O1 
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  5.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  285.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.349  (Modified Grain method)
    Subcooled liquid VP: 0.0042 mm Hg (25 deg C, Mod-Grain method)
                       : 0.56 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.512
       log Kow used: 5.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.175 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.66E-004  atm-m3/mole  (9.79E+001 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.704E-004 atm-m3/mole  (4.767E+001 Pa-m3/mole)
      VP:   0.00262 mm Hg (source: MPBPVP)
      WS:   1.51 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -1.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.593
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7489
   Biowin6 (MITI Non-Linear Model):   0.8015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0694
 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):  0.56 Pa (0.0042 mm Hg)
  Log Koa (Koawin est  ): 6.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  9.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  7.69E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9318 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 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):
      0.000311 (Junge-Pankow, Mackay avg)
      7.69E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  471.1  L/kg (MCI method)
      Log Koc:  2.673       (MCI method)
      Koc    :  3686  L/kg (Kow method)
      Log Koc:  3.567       (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 v3.01):
   Log BCF from regression-based method = 3.089 (BCF = 1227 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.7460 days (HL = 5.571 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.278 (BCF = 1895)
   Log BAF Arnot-Gobas method (upper trophic) = 3.361 (BAF = 2297)
       log Kow used: 5.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000966 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.336  hours
    Half-Life from Model Lake :      145.9  hours   (6.08 days)
 
 Removal In Wastewater Treatment:
    Total removal:              84.38  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    79.42  percent
    Total to Air:                4.30  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0453          0.254        1000       
   Water     17              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 539 hr