Phenyloxonium C6H7O 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) = 1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 30.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.156e+004
 log Kow used: 1.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1019.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.345E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8304
 Biowin2 (Non-Linear Model) : 0.9694
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0110 (weeks )
 Biowin4 (Primary Survey Model) : 3.7154 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4702
 Biowin6 (MITI Non-Linear Model): 0.5939
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.91E+003 Pa (29.3 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.68E-010 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.77E-008 
 Mackay model : 6.14E-008 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec
 Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 65.827 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.46E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 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 = 0.219 (BCF = 1.654)
 log Kow used: 1.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.000335 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 2.702 hours
 Half-Life from Model Lake : 111.3 hours (4.636 days)

 Removal In Wastewater Treatment:
 Total removal: 15.00 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.61 percent
 Total to Air: 13.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 21.6 132 1000 
 Water 42.8 360 1000 
 Soil 35.5 720 1000 
 Sediment 0.0899 3.24e+003 0 
 Persistence Time: 204 hr