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1,6-Bis(2-methyl-2-propanyl)pyrene
CC(C)(C)c1ccc2ccc3c(ccc4c3c2c1cc4)C(C)(C)C
InChI=1S/C24H26/c1-23(2,3)19-13-9-15-8-12-18-20(24(4,5)6)14-10-16-7-11-17(19)21(15)22(16)18/h7-14H,1-6H3
OJKOMTHSAKFOHL-UHFFFAOYSA-N
CSID:546088, http://www.chemspider.com/Chemical-Structure.546088.html (accessed 04:15, Aug 9, 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) = 8.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.49 (Adapted Stein & Brown method) Melting Pt (deg C): 169.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-008 (Modified Grain method) Subcooled liquid VP: 7.99E-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): 2.63e-005 log Kow used: 8.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5492e-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 : 5.53E-005 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.012E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.75 (KowWin est) Log Kaw used: -2.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4273 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2806 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3849 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0200 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0732 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.1362 BioHC Half-Life (days) : 1368.4319 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000107 Pa (7.99E-007 mm Hg) Log Koa (Koawin est ): 11.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 0.0611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.504 Mackay model : 0.693 Octanol/air (Koa) model: 0.83 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.1545 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.683E+006 Log Koc: 6.566 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 = 2.410 (BCF = 256.9) log Kow used: 8.75 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 75.44 hours (3.144 days) Half-Life from Model Lake : 971.7 hours (40.49 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00798 1.93 1000 Water 0.743 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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