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- Double-bond stereo
(2Z,6Z)-2,6-Dimethyl-2,6-octadienedioic acid
C/C(=C/C(=O)O)/CC/C=C(/C)\C(=O)O
InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6-,8-5-
IUBQEOXMIZDLSO-HSHIGALWSA-N
CSID:4978396, http://www.chemspider.com/Chemical-Structure.4978396.html (accessed 00:52, Apr 25, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.86 (Adapted Stein & Brown method) Melting Pt (deg C): 125.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-006 (Modified Grain method) Subcooled liquid VP: 7.28E-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): 2780 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1998.3 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 : 9.07E-012 atm-m3/mole Group Method: 8.29E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.736E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -9.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7986 Biowin2 (Non-Linear Model) : 0.8146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4903 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3329 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5968 Biowin6 (MITI Non-Linear Model): 0.5068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9554 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): 0.00971 Pa (7.28E-005 mm Hg) Log Koa (Koawin est ): 11.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000309 Octanol/air (Koa) model: 0.0491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.011 Mackay model : 0.0241 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4396 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.992 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.0176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195.6 Log Koc: 2.291 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: 1.87 (estimated) Volatilization from Water: Henry LC: 8.29E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.943E+008 hours (4.143E+007 days) Half-Life from Model Lake : 1.085E+010 hours (4.52E+008 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.63e-005 1.27 1000 Water 23.7 208 1000 Soil 76.2 416 1000 Sediment 0.0672 1.87e+003 0 Persistence Time: 435 hr
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