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12-Methoxynaphtho[1,2,3,4-pqr]tetraphene
O(c6cc3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)cc6)C
InChI=1S/C25H16O/c1-26-18-11-12-19-17(14-18)13-16-10-9-15-5-4-8-21-20-6-2-3-7-22(20)25(19)24(16)23(15)21/h2-14H,1H3
HAIJLWIUZYTXQA-UHFFFAOYSA-N
CSID:9913772, http://www.chemspider.com/Chemical-Structure.9913772.html (accessed 01:17, Jul 6, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.30 (Adapted Stein & Brown method) Melting Pt (deg C): 230.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method) Subcooled liquid VP: 3.08E-009 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): 0.0003143 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1972e-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 : 4.68E-009 atm-m3/mole Group Method: 1.14E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.686E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -6.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0639 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6071 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7430 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0257 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3061 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): 4.11E-007 Pa (3.08E-009 mm Hg) Log Koa (Koawin est ): 14.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31 Octanol/air (Koa) model: 30.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.48E+006 Log Koc: 6.812 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 = 4.309 (BCF = 2.036e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 1.14E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.364E+004 hours (3902 days) Half-Life from Model Lake : 1.022E+006 hours (4.257E+004 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00533 1.28 1000 Water 0.781 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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