Oct-1-yne 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) = 3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 127.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -79.3 deg C
 BP (exp database): 126.3 deg C
 VP (exp database): 1.36E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 32.44
 log Kow used: 3.50 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 24 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 52.381 mg/L
 Wat Sol (Exper. database match) = 24.00
 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 : 6.63E-002 atm-m3/mole
 Group Method: 8.68E-002 atm-m3/mole
 Exper Database: 8.22E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.436E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.50 (KowWin est)
 Log Kaw used: 0.526 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.974
 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) : 0.6318
 Biowin6 (MITI Non-Linear Model): 0.8192
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5687
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7249
 BioHC Half-Life (days) : 5.3074

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.81E+003 Pa (13.6 mm Hg)
 Log Koa (Koawin est ): 2.974
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-009 
 Octanol/air (Koa) model: 2.31E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-008 
 Mackay model : 1.32E-007 
 Octanol/air (Koa) model: 1.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7041 E-12 cm3/molecule-sec
 Half-Life = 0.780 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.366 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): 9.61E-008 (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 = 1.994 (BCF = 98.61)
 log Kow used: 3.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.0822 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.079 hours
 Half-Life from Model Lake : 99.79 hours (4.158 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.10 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 7.07 percent
 Total to Air: 89.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16.8 18.7 1000 
 Water 52.2 208 1000 
 Soil 29.4 416 1000 
 Sediment 1.57 1.87e+003 0 
 Persistence Time: 93.6 hr