Dibenzo(fg,ij)phenanthro(9,10,1,2,3-pqrst)pentaphene C36H18 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) = 10.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 649.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 282.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.15E-015 (Modified Grain method)
 Subcooled liquid VP: 3.64E-012 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): 6.962e-008
 log Kow used: 10.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.5054e-007 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]: 4.385E-008 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) : 0.5331
 Biowin2 (Non-Linear Model) : 0.0326
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2035 (months )
 Biowin4 (Primary Survey Model) : 3.1977 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4884
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7940
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 4.4273
 BioHC Half-Life (days) : 26748.8184

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.85E-010 Pa (3.64E-012 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.18E+003 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 361.2411 E-12 cm3/molecule-sec
 Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.318 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 142.014999 E-17 cm3/molecule-sec
 Half-Life = 0.008 Days (at 7E11 mol/cm3)
 Half-Life = 11.620 Min
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.383E+009
 Log Koc: 9.923 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 10.79 (estimated)

 Volatilization from Water:
 Henry LC: 4.39E-008 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 2.834E+004 hours (1181 days)
 Half-Life from Model Lake : 3.094E+005 hours (1.289E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.00155 0.152 1000 
 Water 1.39 1.44e+003 1000 
 Soil 29.7 2.88e+003 1000 
 Sediment 68.9 1.3e+004 0 
 Persistence Time: 4.68e+003 hr