4-Isopropyl-2,3,5-trimethylheptane C13H28 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) = 6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 164.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.71 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.05657
 log Kow used: 6.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.038467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E+001 atm-m3/mole
 Group Method: 4.77E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.162E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.36 (KowWin est)
 Log Kaw used: 2.705 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.655
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6598
 Biowin2 (Non-Linear Model) : 0.5964
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7917 (weeks )
 Biowin4 (Primary Survey Model) : 3.5817 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0374
 Biowin6 (MITI Non-Linear Model): 0.0612
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5242
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3329
 BioHC Half-Life (days) : 21.5237

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 331 Pa (2.48 mm Hg)
 Log Koa (Koawin est ): 3.655
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.07E-009 
 Octanol/air (Koa) model: 1.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.28E-007 
 Mackay model : 7.26E-007 
 Octanol/air (Koa) model: 8.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.5723 E-12 cm3/molecule-sec
 Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.745 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.27E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5854
 Log Koc: 3.767 

 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 = 4.196 (BCF = 1.57e+004)
 log Kow used: 6.36 (estimated)

 Volatilization from Water:
 Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.386 hours
 Half-Life from Model Lake : 129 hours (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.93 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.58 percent
 Total to Air: 40.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.54 15.5 1000 
 Water 7.02 360 1000 
 Soil 14.3 720 1000 
 Sediment 77.2 3.24e+003 0 
 Persistence Time: 732 hr