benzo(ghi)fluoranthene C18H10 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) = 5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 415.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 153.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.71E-007 (Modified Grain method)
 Subcooled liquid VP: 3.5E-006 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): 0.04769
 log Kow used: 5.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0084255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-006 atm-m3/mole
 Group Method: 3.38E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.068E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.52 (KowWin est)
 Log Kaw used: -4.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.781
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0175
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8998 (months )
 Biowin4 (Primary Survey Model) : 2.8190 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1211
 Biowin6 (MITI Non-Linear Model): 0.0570
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1182
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.3706
 BioHC Half-Life (days) : 234.7250

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000467 Pa (3.5E-006 mm Hg)
 Log Koa (Koawin est ): 9.781
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00643 
 Octanol/air (Koa) model: 0.00148 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.188 
 Mackay model : 0.34 
 Octanol/air (Koa) model: 0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.0540 E-12 cm3/molecule-sec
 Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.068 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.361E+005
 Log Koc: 5.373 

 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 = 3.551 (BCF = 3558)
 log Kow used: 5.52 (estimated)

 Volatilization from Water:
 Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2607 hours (108.6 days)
 Half-Life from Model Lake : 2.857E+004 hours (1190 days)

 Removal In Wastewater Treatment:
 Total removal: 88.53 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 87.78 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0579 4.14 1000 
 Water 5.2 1.44e+003 1000 
 Soil 48.5 2.88e+003 1000 
 Sediment 46.3 1.3e+004 0 
 Persistence Time: 3.03e+003 hr