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1,3-Adamantanedicarboxylic acid
C1C2CC3(CC1CC(C2)(C3)C(=O)O)C(=O)O
InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
PAVQGHWQOQZQEH-UHFFFAOYSA-N
CSID:57911, http://www.chemspider.com/Chemical-Structure.57911.html (accessed 09:51, Apr 24, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.63 (Adapted Stein & Brown method) Melting Pt (deg C): 154.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 2430 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 580.07 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 : 4.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.991E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -9.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4183 Biowin2 (Non-Linear Model) : 0.0882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0086 (weeks ) Biowin4 (Primary Survey Model) : 3.9884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6858 Biowin6 (MITI Non-Linear Model): 0.5693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1000 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00455 Pa (3.41E-005 mm Hg) Log Koa (Koawin est ): 11.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00066 Octanol/air (Koa) model: 0.0809 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0233 Mackay model : 0.0501 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7385 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 688 Log Koc: 2.838 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 = 0.500 (BCF = 3.162) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 4.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.961E+008 hours (8.173E+006 days) Half-Life from Model Lake : 2.14E+009 hours (8.916E+007 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.17e-005 15.3 1000 Water 25.4 360 1000 Soil 74.5 720 1000 Sediment 0.0729 3.24e+003 0 Persistence Time: 684 hr
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