2-Methyl-2-butanyl C5H11 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) = 2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 30.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -119.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 688 (Mean VP of Antoine & Grain methods)
 MP (exp database): -159.9 deg C
 BP (exp database): 27.8 deg C
 VP (exp database): 6.89E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 184.6
 log Kow used: 2.72 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 48 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.742 mg/L
 Wat Sol (Exper. database match) = 48.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E+000 atm-m3/mole
 Group Method: 1.44E+000 atm-m3/mole
 Exper Database: 1.40E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.538E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.72 (KowWin est)
 Log Kaw used: 1.758 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 0.962
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7132
 Biowin2 (Non-Linear Model) : 0.8791
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0397 (weeks )
 Biowin4 (Primary Survey Model) : 3.7436 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4975
 Biowin6 (MITI Non-Linear Model): 0.6965
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4575
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5565
 BioHC Half-Life (days) : 3.6017

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.19E+004 Pa (689 mm Hg)
 Log Koa (Koawin est ): 0.962
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.27E-011 
 Octanol/air (Koa) model: 2.25E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-009 
 Mackay model : 2.61E-009 
 Octanol/air (Koa) model: 1.8E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0369 E-12 cm3/molecule-sec
 Half-Life = 2.650 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.795 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.9E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 1.397 (BCF = 24.95)
 log Kow used: 2.72 (estimated)

 Volatilization from Water:
 Henry LC: 1.4 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8671 hours (52.03 min)
 Half-Life from Model Lake : 80.68 hours (3.362 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.82 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.46 percent
 Total to Air: 98.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 38.8 65.8 1000 
 Water 59.7 360 1000 
 Soil 0.959 720 1000 
 Sediment 0.601 3.24e+003 0 
 Persistence Time: 103 hr