Cyclooctane C8H16 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) = 4.16
 Log Kow (Exper. database match) = 4.45
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.37 (Mean VP of Antoine & Grain methods)
 MP (exp database): 14.8 deg C
 BP (exp database): 149 deg C
 VP (exp database): 5.51E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.918
 log Kow used: 4.45 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.9 mg/L (25 deg C)
 Exper. Ref: MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.168 mg/L
 Wat Sol (Exper. database match) = 7.90
 Exper. Ref: MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.50E-001 atm-m3/mole
 Group Method: 3.88E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.612E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.45 (exp database)
 Log Kaw used: 1.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.185
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6941
 Biowin2 (Non-Linear Model) : 0.8046
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
 Biowin4 (Primary Survey Model) : 3.6858 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5361
 Biowin6 (MITI Non-Linear Model): 0.7646
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1240
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.9209
 BioHC Half-Life (days) : 83.3479

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 735 Pa (5.51 mm Hg)
 Log Koa (Koawin est ): 3.185
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.08E-009 
 Octanol/air (Koa) model: 3.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.47E-007 
 Mackay model : 3.27E-007 
 Octanol/air (Koa) model: 3.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3044 E-12 cm3/molecule-sec
 Half-Life = 0.946 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.354 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.37E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 562.9
 Log Koc: 2.750 

 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 = 2.726 (BCF = 532.7)
 log Kow used: 4.45 (expkow database)

 Volatilization from Water:
 Henry LC: 0.45 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.082 hours
 Half-Life from Model Lake : 100.6 hours (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.57 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 31.87 percent
 Total to Air: 67.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.5 18.7 1000 
 Water 42.7 360 1000 
 Soil 31.2 720 1000 
 Sediment 14.6 3.24e+003 0 
 Persistence Time: 143 hr