1,4-Di-tert-butylbenzene C14H22 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) = 5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0149 (Modified Grain method)
 MP (exp database): 79.5 deg C
 BP (exp database): 238 deg C
 Subcooled liquid VP: 0.0491 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5327
 log Kow used: 5.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.59E-002 atm-m3/mole
 Group Method: 2.56E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.005E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.81 (KowWin est)
 Log Kaw used: 0.167 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.643
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2891
 Biowin2 (Non-Linear Model) : 0.0415
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3543 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2663 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3165
 Biowin6 (MITI Non-Linear Model): 0.1717
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6915
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3415
 BioHC Half-Life (days) : 21.9547

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.55 Pa (0.0491 mm Hg)
 Log Koa (Koawin est ): 5.643
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.58E-007 
 Octanol/air (Koa) model: 1.08E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.66E-005 
 Mackay model : 3.67E-005 
 Octanol/air (Koa) model: 8.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1572 E-12 cm3/molecule-sec
 Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.846 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8426
 Log Koc: 3.926 

 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 = 3.775 (BCF = 5960)
 log Kow used: 5.81 (estimated)

 Volatilization from Water:
 Henry LC: 0.0256 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.439 hours
 Half-Life from Model Lake : 131.4 hours (5.474 days)

 Removal In Wastewater Treatment:
 Total removal: 94.75 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 77.04 percent
 Total to Air: 17.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.03 41.7 1000 
 Water 4.18 900 1000 
 Soil 48.6 1.8e+003 1000 
 Sediment 46.2 8.1e+003 0 
 Persistence Time: 1.71e+003 hr