2,3-Dimethylcyclohexanone C8H14O 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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 185.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -13.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2012
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5186.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.01E-005 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -2.434 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.394
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6943
 Biowin2 (Non-Linear Model) : 0.6821
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
 Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5393
 Biowin6 (MITI Non-Linear Model): 0.5512
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0039
 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): 127 Pa (0.953 mm Hg)
 Log Koa (Koawin est ): 4.394
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-008 
 Octanol/air (Koa) model: 6.08E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.53E-007 
 Mackay model : 1.89E-006 
 Octanol/air (Koa) model: 4.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5486 E-12 cm3/molecule-sec
 Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.920 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.37E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 41.41
 Log Koc: 1.617 

 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 = 0.810 (BCF = 6.457)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 14.94 hours
 Half-Life from Model Lake : 257.1 hours (10.71 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.07 percent
 Total to Air: 2.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.94 13.8 1000 
 Water 31.7 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 366 hr