Try beta.chemspider
15,18-Bis(dihydroxymethylene)-14,17-dioxotricyclo[10.3.3.0~1,12~]octadecane-13,16-dicarboxylic acid
C1CCCCCC23C(C(=O)C(=C(O)O)C2(CCCC1)C(C(=O)C3=C(O)O)C(=O)O)C(=O)O
InChI=1S/C22H28O10/c23-15-11(17(25)26)21-9-7-5-3-1-2-4-6-8-10-22(21,13(15)19(29)30)14(20(31)32)16(24)12(21)18(27)28/h11,14,27-30H,1-10H2,(H,25,26)(H,31,32)
XIUFMXBSLKYLPR-UHFFFAOYSA-N
CSID:322319, http://www.chemspider.com/Chemical-Structure.322319.html (accessed 23:43, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.36 (Adapted Stein & Brown method) Melting Pt (deg C): 338.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-024 (Modified Grain method) Subcooled liquid VP: 1.14E-020 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): 3945 log Kow used: -0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.739E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -21.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9582 Biowin2 (Non-Linear Model) : 0.1180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0992 (weeks ) Biowin4 (Primary Survey Model) : 4.1326 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9658 Biowin6 (MITI Non-Linear Model): 0.5795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8328 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): 1.52E-018 Pa (1.14E-020 mm Hg) Log Koa (Koawin est ): 21.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+012 Octanol/air (Koa) model: 3.09E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4485 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.96 Log Koc: 1.342 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: -0.05 (estimated) Volatilization from Water: Henry LC: 1.73E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.199E+019 hours (2.999E+018 days) Half-Life from Model Lake : 7.853E+020 hours (3.272E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0564 1.17 1000 Water 41.5 360 1000 Soil 58.4 720 1000 Sediment 0.0765 3.24e+003 0 Persistence Time: 473 hr
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