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CAS Number: 31906-04-4
SMILES : O=CC(CCC(=C1)CCCC(O)(C)C)C1
CHEM   : 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
MOL FOR: C13 H22 O2 
MOL WT : 210.32
------------------------------ 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) =  3.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  307.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0114  (Modified Grain method)
    MP  (exp database):  -30 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  184.6
       log Kow used: 3.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6100 mg/L ( deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1579.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.56E-008  atm-m3/mole  (2.60E-003 Pa-m3/mole)
   Group Method:   1.94E-009  atm-m3/mole  (1.97E-004 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:  1.285E-007 atm-m3/mole  (1.302E-002 Pa-m3/mole)
      VP:   8.57E-005 mm Hg (source: MPBPVP)
      WS:   185 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.300
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7923
   Biowin6 (MITI Non-Linear Model):   0.8224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1491
 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):  0.0114 Pa (8.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.00049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00939 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0377 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2340 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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):
      0.015 (Junge-Pankow, Mackay avg)
      0.0377 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  21.46  L/kg (MCI method)
      Log Koc:  1.332       (MCI method)
      Koc    :  132.1  L/kg (Kow method)
      Log Koc:  2.121       (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 = 1.855 (BCF = 71.55 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1463 days (HL = 0.7139 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.101 (BCF = 126.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.101 (BAF = 126.1)
       log Kow used: 3.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.377E+005  hours   (1.824E+004 days)
    Half-Life from Model Lake : 4.775E+006  hours   (1.989E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0124          0.486        1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 1e+003 hr