(E)-6-chlorohex-5-en-3-yn-2-ol C6H7ClO structure – Flashcards

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) = 1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.092 (Modified Grain method)
 Subcooled liquid VP: 0.102 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.507e+004
 log Kow used: 1.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17170 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides
 Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.51E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.305E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.26 (KowWin est)
 Log Kaw used: -4.734 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.994
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7327
 Biowin2 (Non-Linear Model) : 0.6034
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8974 (weeks )
 Biowin4 (Primary Survey Model) : 3.6882 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4480
 Biowin6 (MITI Non-Linear Model): 0.2886
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5617
 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): 13.6 Pa (0.102 mm Hg)
 Log Koa (Koawin est ): 5.994
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-007 
 Octanol/air (Koa) model: 2.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-006 
 Mackay model : 1.76E-005 
 Octanol/air (Koa) model: 1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.4445 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 47.5193 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.701 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.015512 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.028025 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 73.876 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 40.892 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.85
 Log Koc: 1.109 

 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 = 0.267 (BCF = 1.848)
 log Kow used: 1.26 (estimated)

 Volatilization from Water:
 Henry LC: 4.51E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1485 hours (61.86 days)
 Half-Life from Model Lake : 1.629E+004 hours (678.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.678 5.63 1000 
 Water 40.9 360 1000 
 Soil 58.3 720 1000 
 Sediment 0.0877 3.24e+003 0 
 Persistence Time: 376 hr