tert-Butyl radical C4H9 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) = 2.23
 Log Kow (Exper. database match) = 2.76
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 3.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -132.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.59E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -138.3 deg C
 BP (exp database): -11.7 deg C
 VP (exp database): 2.61E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 175.1
 log Kow used: 2.76 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 48.8 mg/L (25 deg C)
 Exper. Ref: MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 104.7 mg/L
 Wat Sol (Exper. database match) = 48.80
 Exper. Ref: MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.69E-001 atm-m3/mole
 Group Method: 1.02E+000 atm-m3/mole
 Exper Database: 1.19E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.319E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (exp database)
 Log Kaw used: 1.687 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.073
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7199
 Biowin2 (Non-Linear Model) : 0.8987
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0707 (weeks )
 Biowin4 (Primary Survey Model) : 3.7639 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4898
 Biowin6 (MITI Non-Linear Model): 0.6913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4315
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4901
 BioHC Half-Life (days) : 3.0910

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.48E+005 Pa (2.61E+003 mm Hg)
 Log Koa (Koawin est ): 1.073
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-012 
 Octanol/air (Koa) model: 2.9E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.11E-010 
 Mackay model : 6.9E-010 
 Octanol/air (Koa) model: 2.32E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4418 E-12 cm3/molecule-sec
 Half-Life = 4.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 52.564 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.01E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 1.425 (BCF = 26.62)
 log Kow used: 2.76 (expkow database)

 Volatilization from Water:
 Henry LC: 1.19 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.7783 hours (46.70 min)
 Half-Life from Model Lake : 72.42 hours (3.017 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.78 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.58 percent
 Total to Air: 98.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.3 110 1000 
 Water 54.2 360 1000 
 Soil 0.951 720 1000 
 Sediment 0.586 3.24e+003 0 
 Persistence Time: 113 hr