Heptan-1-ol

Data supplied by datasources and users.

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31
    Log Kow (Exper. database match) =  2.62
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.299  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34 deg C
    BP  (exp database):  176.4 deg C
    VP  (exp database):  2.34E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1940
       log Kow used: 2.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1670 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1800 mg/L ( deg C)
        Exper. Ref:  HANSCH,C ET  AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2356.7 mg/L
    Wat Sol (Exper. database match) =  1670.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1800.00
       Exper. Ref:  HANSCH,C ET  AL. (1968)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
   Exper Database: 1.88E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (exp database)
  Log Kaw used:  -3.114  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9594
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4007  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8245
   Biowin6 (MITI Non-Linear Model):   0.9411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7275
 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):  31.2 Pa (0.234 mm Hg)
  Log Koa (Koawin est  ): 5.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-008 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-006 
       Mackay model           :  7.69E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1292 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.33
      Log Koc:  1.185 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.88E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      34.67  hours   (1.445 days)
    Half-Life from Model Lake :      468.6  hours   (19.53 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.36  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            18.7         1000       
   Water     27.9            208          1000       
   Soil      69.2            416          1000       
   Sediment  0.196           1.87e+003    0          
     Persistence Time: 276 hr