2-Octyne C8H14 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) = 3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.84 (Mean VP of Antoine & Grain methods)
 MP (exp database): -61.6 deg C
 BP (exp database): 137.6 deg C
 VP (exp database): 7.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 29.05
 log Kow used: 3.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 86.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E-002 atm-m3/mole
 Group Method: 2.81E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.412E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (KowWin est)
 Log Kaw used: 0.135 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.415
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8035
 Biowin2 (Non-Linear Model) : 0.9640
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9578 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5828
 Biowin6 (MITI Non-Linear Model): 0.7505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4632
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5616
 BioHC Half-Life (days) : 3.6442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1E+003 Pa (7.5 mm Hg)
 Log Koa (Koawin est ): 3.415
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3E-009 
 Octanol/air (Koa) model: 6.38E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.08E-007 
 Mackay model : 2.4E-007 
 Octanol/air (Koa) model: 5.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.4270 E-12 cm3/molecule-sec
 Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.958 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): 1.74E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 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 = 2.037 (BCF = 108.9)
 log Kow used: 3.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.093 hours
 Half-Life from Model Lake : 99.95 hours (4.164 days)

 Removal In Wastewater Treatment:
 Total removal: 92.11 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 8.17 percent
 Total to Air: 83.88 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.5 7.91 1000 
 Water 39 208 1000 
 Soil 54.2 416 1000 
 Sediment 1.29 1.87e+003 0 
 Persistence Time: 125 hr