1,3-Diethyl-5-methylbenzene C11H16 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) = 4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.281 (Mean VP of Antoine & Grain methods)
 MP (exp database): -74.1 deg C
 BP (exp database): 205 deg C
 VP (exp database): 1.00E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.805
 log Kow used: 4.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.6873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-002 atm-m3/mole
 Group Method: 1.58E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.225E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.62 (KowWin est)
 Log Kaw used: -0.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.901
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8410
 Biowin2 (Non-Linear Model) : 0.9331
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6470 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4283 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2266
 Biowin6 (MITI Non-Linear Model): 0.2147
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2247
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7298
 BioHC Half-Life (days) : 5.3675

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 133 Pa (1 mm Hg)
 Log Koa (Koawin est ): 4.901
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.25E-008 
 Octanol/air (Koa) model: 1.95E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.13E-007 
 Mackay model : 1.8E-006 
 Octanol/air (Koa) model: 1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.7682 E-12 cm3/molecule-sec
 Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.801 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.31E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2624
 Log Koc: 3.419 

 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 = 2.855 (BCF = 716.4)
 log Kow used: 4.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.0158 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.288 hours
 Half-Life from Model Lake : 116.1 hours (4.839 days)

 Removal In Wastewater Treatment:
 Total removal: 91.04 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 43.06 percent
 Total to Air: 47.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.786 7.6 1000 
 Water 10.1 900 1000 
 Soil 79.2 1.8e+003 1000 
 Sediment 9.93 8.1e+003 0 
 Persistence Time: 776 hr