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- Double-bond stereo
(2Z)-2-Isopropyl-2-butenedioic acid
CC(C)/C(=C/C(=O)O)/C(=O)O
InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
NJMGRJLQRLFQQX-HYXAFXHYSA-N
CSID:4444164, http://www.chemspider.com/Chemical-Structure.4444164.html (accessed 08:22, Apr 28, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.28 (Adapted Stein & Brown method) Melting Pt (deg C): 98.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000157 (Modified Grain method) Subcooled liquid VP: 0.000819 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): 8892 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30013 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 : 3.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.674E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -9.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8176 Biowin2 (Non-Linear Model) : 0.8859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5789 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3907 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5603 Biowin6 (MITI Non-Linear Model): 0.5490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8111 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): 0.109 Pa (0.000819 mm Hg) Log Koa (Koawin est ): 11.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-005 Octanol/air (Koa) model: 0.0521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000991 Mackay model : 0.00219 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9598 E-12 cm3/molecule-sec Half-Life = 0.766 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.194 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.83 Log Koc: 1.503 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: 1.51 (estimated) Volatilization from Water: Henry LC: 3.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.974E+008 hours (8.225E+006 days) Half-Life from Model Lake : 2.153E+009 hours (8.973E+007 days) Removal In Wastewater Treatment: Total removal: 1.98 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 0.000121 10.4 1000 Water 27 208 1000 Soil 72.9 416 1000 Sediment 0.0601 1.87e+003 0 Persistence Time: 419 hr
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