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3-Methylbenzo[pqr]tetraphene
Cc1ccc2ccc3c4ccccc4cc5c3c2c1cc5
InChI=1S/C21H14/c1-13-6-7-14-8-11-19-18-5-3-2-4-15(18)12-16-9-10-17(13)20(14)21(16)19/h2-12H,1H3
PIAGFISXZFTFAL-UHFFFAOYSA-N
CSID:26077, http://www.chemspider.com/Chemical-Structure.26077.html (accessed 01:12, May 10, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.35 (Adapted Stein & Brown method) Melting Pt (deg C): 174.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 0.003076 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062995 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-007 atm-m3/mole Group Method: 2.18E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.230E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -4.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0181 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7364 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6927 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0516 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5854 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.2091 BioHC Half-Life (days) : 161.8280 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.11E-005 Pa (3.83E-007 mm Hg) Log Koa (Koawin est ): 11.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0587 Octanol/air (Koa) model: 0.0307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.6659 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.301E+006 Log Koc: 6.114 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 = 4.425 (BCF = 2.663e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4385 hours (182.7 days) Half-Life from Model Lake : 4.797E+004 hours (1999 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00828 1.96 1000 Water 0.943 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.7 3.89e+004 0 Persistence Time: 1.04e+004 hr
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