Benzo[pqr]tetraphene
c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
FMMWHPNWAFZXNH-UHFFFAOYSA-N
CSID:2246, http://www.chemspider.com/Chemical-Structure.2246.html (accessed 11:15, Nov 28, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.03 (Adapted Stein & Brown method) Melting Pt (deg C): 133.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-006 (Modified Grain method) Subcooled liquid VP: 2.99E-005 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): 0.1743 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.648E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -1.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6274 Biowin2 (Non-Linear Model) : 0.3603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6416 (weeks-months) Biowin4 (Primary Survey Model) : 3.4837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0501 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2073 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.7996 BioHC Half-Life (days) : 63.0327 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00399 Pa (2.99E-005 mm Hg) Log Koa (Koawin est ): 7.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000753 Octanol/air (Koa) model: 1.63E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0265 Mackay model : 0.0568 Octanol/air (Koa) model: 0.0013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 384.7934 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.014 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.424999 E-17 cm3/molecule-sec Half-Life = 0.056 Days (at 7E11 mol/cm3) Half-Life = 1.347 Hrs Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.535E+005 Log Koc: 5.404 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 = 3.916 (BCF = 8244) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 0.000359 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.211 hours Half-Life from Model Lake : 179.1 hours (7.464 days) Removal In Wastewater Treatment: Total removal: 92.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.08 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0124 0.446 1000 Water 3.79 900 1000 Soil 41.3 1.8e+003 1000 Sediment 54.9 8.1e+003 0 Persistence Time: 2.1e+003 hr
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