2,2,3-Trimethylhexane C9H20 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) = 4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.5 (Mean VP of Antoine & Grain methods)
 BP (exp database): 133.6 deg C
 VP (exp database): 1.14E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.349
 log Kow used: 4.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E+000 atm-m3/mole
 Group Method: 6.89E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.291E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.58 (KowWin est)
 Log Kaw used: 2.214 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.366
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5026
 Biowin2 (Non-Linear Model) : 0.3692
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5092 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4484
 Biowin6 (MITI Non-Linear Model): 0.5196
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0099
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1037
 BioHC Half-Life (days) : 12.6957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.52E+003 Pa (11.4 mm Hg)
 Log Koa (Koawin est ): 2.366
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.97E-009 
 Octanol/air (Koa) model: 5.7E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.13E-008 
 Mackay model : 1.58E-007 
 Octanol/air (Koa) model: 4.56E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3333 E-12 cm3/molecule-sec
 Half-Life = 1.689 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.266 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 550.2
 Log Koc: 2.740 

 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 = 2.824 (BCF = 666.9)
 log Kow used: 4.58 (estimated)

 Volatilization from Water:
 Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 107.6 hours (4.482 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.95 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 36.09 percent
 Total to Air: 63.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16.8 40.5 1000 
 Water 41.5 900 1000 
 Soil 4.42 1.8e+003 1000 
 Sediment 37.3 8.1e+003 0 
 Persistence Time: 187 hr