Try beta.chemspider
1,3,6-Hexanetricarboxylic acid
C(CC(CCC(=O)O)C(=O)O)CC(=O)O
InChI=1S/C9H14O6/c10-7(11)3-1-2-6(9(14)15)4-5-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)
YSARBTHSZMNCIB-UHFFFAOYSA-N
CSID:11194377, http://www.chemspider.com/Chemical-Structure.11194377.html (accessed 03:42, Jun 4, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.29 (Adapted Stein & Brown method) Melting Pt (deg C): 171.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method) Subcooled liquid VP: 4.17E-006 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): 4.05e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5429.3 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 : 1.25E-016 atm-m3/mole Group Method: 2.45E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.003E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -14.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8617 Biowin2 (Non-Linear Model) : 0.8629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8108 (days ) Biowin4 (Primary Survey Model) : 4.6896 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8029 Biowin6 (MITI Non-Linear Model): 0.8426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3605 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): 0.000556 Pa (4.17E-006 mm Hg) Log Koa (Koawin est ): 14.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0054 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.302 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7236 E-12 cm3/molecule-sec Half-Life = 1.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 360.8 Log Koc: 2.557 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: 0.39 (estimated) Volatilization from Water: Henry LC: 2.45E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.53E+014 hours (1.471E+013 days) Half-Life from Model Lake : 3.851E+015 hours (1.605E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 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 3.39e-010 26.4 1000 Water 26.4 55.9 1000 Soil 73.6 112 1000 Sediment 0.0344 503 0 Persistence Time: 124 hr
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