BICYCLO(3.3.1)NONAN-9-ONE C9H14O 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) = 2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.262 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 419.5
 log Kow used: 2.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2537.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.27E-005 atm-m3/mole
 Group Method: 9.96E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.136E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.70 (KowWin est)
 Log Kaw used: -2.667 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.367
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6886
 Biowin2 (Non-Linear Model) : 0.6441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8713 (weeks )
 Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5620
 Biowin6 (MITI Non-Linear Model): 0.6293
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1970
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 32.4 Pa (0.243 mm Hg)
 Log Koa (Koawin est ): 5.367
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.26E-008 
 Octanol/air (Koa) model: 5.71E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.34E-006 
 Mackay model : 7.41E-006 
 Octanol/air (Koa) model: 4.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.1502 E-12 cm3/molecule-sec
 Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.103 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.11
 Log Koc: 1.969 

 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 = 1.381 (BCF = 24.02)
 log Kow used: 2.70 (estimated)

 Volatilization from Water:
 Henry LC: 9.96E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 70.31 hours (2.929 days)
 Half-Life from Model Lake : 865.6 hours (36.07 days)

 Removal In Wastewater Treatment:
 Total removal: 4.34 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.69 percent
 Total to Air: 0.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.996 10.2 1000 
 Water 26 360 1000 
 Soil 72.8 720 1000 
 Sediment 0.253 3.24e+003 0 
 Persistence Time: 447 hr