4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-anthracenyl)benzoic acid
CC1(CCC(c2c1cc3ccc(cc3c2)c4ccc(cc4)C(=O)O)(C)C)C
InChI=1S/C25H26O2/c1-24(2)11-12-25(3,4)22-15-20-13-18(9-10-19(20)14-21(22)24)16-5-7-17(8-6-16)23(26)27/h5-10,13-15H,11-12H2,1-4H3,(H,26,27)
KBUHKLGVLUHYJL-UHFFFAOYSA-N
CSID:106595, http://www.chemspider.com/Chemical-Structure.106595.html (accessed 14:24, Mar 28, 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) = 8.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.79 (Adapted Stein & Brown method) Melting Pt (deg C): 204.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-010 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 0.0007365 log Kow used: 8.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.014E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.05 (KowWin est) Log Kaw used: -5.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3859 Biowin2 (Non-Linear Model) : 0.0429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0706 (months ) Biowin4 (Primary Survey Model) : 3.0314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2628 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8745 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): 9.95E-006 Pa (7.46E-008 mm Hg) Log Koa (Koawin est ): 13.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.302 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.5029 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.103 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.705001 E-17 cm3/molecule-sec Half-Life = 0.107 Days (at 7E11 mol/cm3) Half-Life = 2.569 Hrs Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.47E+005 Log Koc: 5.393 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 = 1.000 (BCF = 10) log Kow used: 8.05 (estimated) Volatilization from Water: Henry LC: 2.1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5281 hours (220 days) Half-Life from Model Lake : 5.777E+004 hours (2407 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00605 0.612 1000 Water 1.4 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.7e+003 hr
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