2,2,4,6,6-PENTAMETHYLHEPTANE C12H26 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) = 5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods)
 MP (exp database): -67 deg C
 BP (exp database): 177.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1508
 log Kow used: 5.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.093991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.35E+000 atm-m3/mole
 Group Method: 2.34E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.170E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.94 (KowWin est)
 Log Kaw used: 2.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2986
 Biowin2 (Non-Linear Model) : 0.0543
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3916
 Biowin6 (MITI Non-Linear Model): 0.3321
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5033
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5844
 BioHC Half-Life (days) : 38.4070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 179 Pa (1.34 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-008 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.06E-007 
 Mackay model : 1.34E-006 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.9321 E-12 cm3/molecule-sec
 Half-Life = 1.543 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.516 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.75E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2167
 Log Koc: 3.336 

 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 = 3.873 (BCF = 7464)
 log Kow used: 5.94 (estimated)

 Volatilization from Water:
 Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.332 hours
 Half-Life from Model Lake : 124 hours (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.96 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 58.38 percent
 Total to Air: 41.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.36 37 1000 
 Water 6.3 900 1000 
 Soil 6.29 1.8e+003 1000 
 Sediment 85.1 8.1e+003 0 
 Persistence Time: 1.11e+003 hr