Hept-1-yne

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -81 deg C
    BP  (exp database):  99.7 deg C
    VP  (exp database):  5.25E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  94.08
       log Kow used: 3.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  94 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.42 mg/L
    Wat Sol (Exper. database match) =  94.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-002  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
   Exper Database: 7.07E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.878E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  0.461  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6241
   Biowin6 (MITI Non-Linear Model):   0.8156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6585
     BioHC Half-Life (days)     :   4.5549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E+003 Pa (52.5 mm Hg)
  Log Koa (Koawin est  ): 2.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-010 
       Octanol/air (Koa) model:  8.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-008 
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  6.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2910 E-12 cm3/molecule-sec
      Half-Life =     0.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.443 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.616 (BCF = 41.28)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0707 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.009  hours
    Half-Life from Model Lake :      93.23  hours   (3.885 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.53  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:               93.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.4            20.8         1000       
   Water     61.7            208          1000       
   Soil      15              416          1000       
   Sediment  0.793           1.87e+003    0          
     Persistence Time: 79.2 hr