Benzo[rst]pentaphene
c1ccc2c(c1)cc3ccc4cc5ccccc5c6c4c3c2cc6
InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H
TUGYIJVAYAHHHM-UHFFFAOYSA-N
CSID:8752, http://www.chemspider.com/Chemical-Structure.8752.html (accessed 06:59, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.65 (Adapted Stein & Brown method) Melting Pt (deg C): 215.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-012 (Modified Grain method) MP (exp database): 317 deg C BP (exp database): 275 @ 0.05 mm Hg deg C Subcooled liquid VP: 1.24E-008 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): 0.0005544 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2475e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-008 atm-m3/mole Group Method: 1.41E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.600E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -5.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0537 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7316 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7092 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0724 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7975 BioHC Half-Life (days) : 627.2661 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 12.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.918E+006 Log Koc: 6.950 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 = 4.420 (BCF = 2.628e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.221E+004 hours (3009 days) Half-Life from Model Lake : 7.879E+005 hours (3.283E+004 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.017 5.13 1000 Water 0.763 4.32e+003 1000 Soil 42.7 8.64e+003 1000 Sediment 56.5 3.89e+004 0 Persistence Time: 1.12e+004 hr
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