CAS Num: 000123-08-0
SMILES : O=Cc(ccc(O)c1)c1
CHEM   : Benzaldehyde, 4-hydroxy-
MOL FOR: C7 H6 O2 
MOL WT : 122.12
------------------------------ 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) =  1.23
    Log Kow (Exper. database match) =  1.35
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  239.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00602  (Modified Grain method)
    MP  (exp database):  117 deg C
    BP  (exp database):  310 deg C
    VP  (exp database):  1.13E-04 mm Hg (1.51E-002 Pa) at 25 deg C
    Subcooled liquid VP: 0.000918 mm Hg (25 deg C, exp database VP )
                       : 0.122 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.635e+004
       log Kow used: 1.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8450 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.40E-009  atm-m3/mole  (1.42E-004 Pa-m3/mole)
   Group Method:   3.46E-009  atm-m3/mole  (3.50E-004 Pa-m3/mole)
   Exper Database: 5.11E-10  atm-m3/mole  (5.18E-005 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:  2.750E-010 atm-m3/mole  (2.787E-005 Pa-m3/mole)
      VP:   4.51E-005 mm Hg (source: MPBPVP)
      WS:   2.64E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (exp database)
  Log Kaw used:  -7.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8573
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6577
 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):  0.122 Pa (0.000918 mm Hg)
  Log Koa (Koawin est  ): 9.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  0.000263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000885 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9929 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00142 (Junge-Pankow, Mackay avg)
      0.0206 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  14.24  L/kg (MCI method)
      Log Koc:  1.154       (MCI method)
      Koc    :  40.68  L/kg (Kow method)
      Log Koc:  1.609       (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 = 0.558 (BCF = 3.612 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0238 days (HL = 0.09467 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.432 (BCF = 2.703)
   Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.703)
       log Kow used: 1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.266E+006  hours   (5.276E+004 days)
    Half-Life from Model Lake : 1.381E+007  hours   (5.755E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0106          9.17         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 652 hr