1,2,3,4,5,6-Benzenehexacarboxylic acid
c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
YDSWCNNOKPMOTP-UHFFFAOYSA-N
CSID:2244, http://www.chemspider.com/Chemical-Structure.2244.html (accessed 10:26, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.77 Log Kow (Exper. database match) = 1.50 Exper. Ref: Avdeef,A (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.10 (Adapted Stein & Brown method) Melting Pt (deg C): 297.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-016 (Modified Grain method) MP (exp database): 287 dec deg C Subcooled liquid VP: 5.34E-013 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): 361.6 log Kow used: 1.50 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15742 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 : 3.58E-031 atm-m3/mole Group Method: 2.03E-033 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.267E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (exp database) Log Kaw used: -28.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6458 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9702 (weeks ) Biowin4 (Primary Survey Model) : 3.4006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.9560 Biowin6 (MITI Non-Linear Model): 0.9993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.4295 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): 7.12E-011 Pa (5.34E-013 mm Hg) Log Koa (Koawin est ): 30.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+004 Octanol/air (Koa) model: 5.31E+017 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 = 3.1220 E-12 cm3/molecule-sec Half-Life = 3.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.112 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.819E+004 Log Koc: 4.683 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: 1.50 (expkow database) Volatilization from Water: Henry LC: 2.03E-033 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.335E+029 hours (2.223E+028 days) Half-Life from Model Lake : 5.82E+030 hours (2.425E+029 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.17e-019 82.2 1000 Water 29.1 360 1000 Soil 70.8 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 652 hr
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