CAS Num: 000067-47-0
SMILES : OCc1ccc(C(=O))o1
CHEM   : 2-Furaldehyde, 5-hydroxymethyl-
MOL FOR: C6 H6 O3 
MOL WT : 126.11
------------------------------ 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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  239.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00528  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.704  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  115 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.00604 mm Hg (25 deg C, Mod-Grain method)
                       : 0.805 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.643e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.41E-010  atm-m3/mole  (5.48E-005 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:  2.405E-009 atm-m3/mole  (2.437E-004 Pa-m3/mole)
      VP:   0.00528 mm Hg (source: MPBPVP)
      WS:   3.64E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -7.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1309
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1028  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8702
   Biowin6 (MITI Non-Linear Model):   0.9398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8932
 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):  0.805 Pa (0.00604 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-006 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000135 
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4272 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000216 (Junge-Pankow, Mackay avg)
      0.000721 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  1.716  L/kg (Kow method)
      Log Koc:  0.235       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8626 days (HL = 0.01372 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.924)
   Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.924)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.215E+006  hours   (5.064E+004 days)
    Half-Life from Model Lake : 1.326E+007  hours   (5.524E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0123          4.8          1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 580 hr