Benzo[l]cyclopenta[cd]pyrene
c1ccc2c(c1)c3cccc4c3c5c2ccc6c5c(c4)C=C6
InChI=1S/C22H12/c1-2-6-17-16(5-1)18-7-3-4-14-12-15-9-8-13-10-11-19(17)22(20(13)15)21(14)18/h1-12H
MEWBBKSDPHWBAG-UHFFFAOYSA-N
CSID:110689, http://www.chemspider.com/Chemical-Structure.110689.html (accessed 08:55, Dec 11, 2023)
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) = 7.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.04 (Adapted Stein & Brown method) Melting Pt (deg C): 155.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-007 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 0.007353 log Kow used: 7.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027144 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.523E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (KowWin est) Log Kaw used: -2.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6160 Biowin2 (Non-Linear Model) : 0.2859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0214 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2073 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3813 BioHC Half-Life (days) : 240.5753 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000884 Pa (6.63E-006 mm Hg) Log Koa (Koawin est ): 9.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00339 Octanol/air (Koa) model: 0.000745 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.214 Octanol/air (Koa) model: 0.0562 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 479.9991 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.044 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.060001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.306 Hrs Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.868E+005 Log Koc: 5.896 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 = 4.198 (BCF = 1.579e+004) log Kow used: 7.45 (estimated) Volatilization from Water: Henry LC: 0.000227 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.984 hours Half-Life from Model Lake : 204.7 hours (8.528 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00602 0.379 1000 Water 1.99 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.04e+003 hr
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