Hexamethylbenzene C12H18 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) = 5.28
 Log Kow (Exper. database match) = 5.11
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000464 (Modified Grain method)
 MP (exp database): 166.5 deg C
 BP (exp database): 263.4 deg C
 VP (exp database): 8.60E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0216 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.89
 log Kow used: 5.11 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.235 mg/L (25 deg C)
 Exper. Ref: WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9594 mg/L
 Wat Sol (Exper. database match) = 0.23
 Exper. Ref: WASIK,SP ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.73E-003 atm-m3/mole
 Group Method: 8.10E-003 atm-m3/mole
 Exper Database: 7.81E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.11 (exp database)
 Log Kaw used: -1.496 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.606
 Log Koa (experimental database): 6.310

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9983
 Biowin2 (Non-Linear Model) : 0.9847
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3915 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2024 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4781
 Biowin6 (MITI Non-Linear Model): 0.4217
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3945
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6272
 BioHC Half-Life (days) : 4.2388

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.88 Pa (0.0216 mm Hg)
 Log Koa (Exp database): 6.310
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.04E-006 
 Octanol/air (Koa) model: 5.01E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.76E-005 
 Mackay model : 8.33E-005 
 Octanol/air (Koa) model: 4.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.7217 E-12 cm3/molecule-sec
 Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.983 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 3.235 (BCF = 1717)
 log Kow used: 5.11 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000781 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.255 hours
 Half-Life from Model Lake : 131.4 hours (5.476 days)

 Removal In Wastewater Treatment:
 Total removal: 82.49 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 77.63 percent
 Total to Air: 4.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.22 3.97 1000 
 Water 7.25 900 1000 
 Soil 71.5 1.8e+003 1000 
 Sediment 21 8.1e+003 0 
 Persistence Time: 1.2e+003 hr