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6H-Benzo[cd]pyren-6-one
c1cc2ccc3ccc4cccc5c4c3c2c(c1)C5=O
InChI=1S/C19H10O/c20-19-14-5-1-3-11-7-9-13-10-8-12-4-2-6-15(19)17(12)18(13)16(11)14/h1-10H
CLIKSBRDCNSYNO-UHFFFAOYSA-N
CSID:17293, http://www.chemspider.com/Chemical-Structure.17293.html (accessed 23:55, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.73 (Adapted Stein & Brown method) Melting Pt (deg C): 178.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-008 (Modified Grain method) Subcooled liquid VP: 5.92E-007 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): 0.05027 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.005E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -6.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0240 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8154 (months ) Biowin4 (Primary Survey Model) : 2.7564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1555 Biowin6 (MITI Non-Linear Model): 0.0584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5101 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): 7.89E-005 Pa (5.92E-007 mm Hg) Log Koa (Koawin est ): 11.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.038 Octanol/air (Koa) model: 0.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.2119 E-12 cm3/molecule-sec Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.07E+004 Log Koc: 4.610 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 = 2.552 (BCF = 356.7) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 8.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+005 hours (4744 days) Half-Life from Model Lake : 1.242E+006 hours (5.176E+004 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0505 13.4 1000 Water 5.31 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 31.3 1.3e+004 0 Persistence Time: 3.5e+003 hr
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