- 1 of 1 defined stereocentres
(3R)-3,5-Dihydroxy-3-methylpentanoic acid
C[C@@](CCO)(CC(=O)O)O
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1
KJTLQQUUPVSXIM-ZCFIWIBFSA-N
CSID:388367, http://www.chemspider.com/Chemical-Structure.388367.html (accessed 11:27, Oct 3, 2023)
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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.54 (Adapted Stein & Brown method) Melting Pt (deg C): 90.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-005 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 6.041e+005 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.27E-012 atm-m3/mole Group Method: 1.65E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.098E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -10.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7245 Biowin2 (Non-Linear Model) : 0.7196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1842 (weeks ) Biowin4 (Primary Survey Model) : 3.9956 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8299 Biowin6 (MITI Non-Linear Model): 0.8903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8198 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): 0.00724 Pa (5.43E-005 mm Hg) Log Koa (Koawin est ): 9.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000414 Octanol/air (Koa) model: 0.000695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.0321 Octanol/air (Koa) model: 0.0527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3651 E-12 cm3/molecule-sec Half-Life = 0.865 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -0.58 (estimated) Volatilization from Water: Henry LC: 2.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.139E+008 hours (1.308E+007 days) Half-Life from Model Lake : 3.425E+009 hours (1.427E+008 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 5.43e-005 20.8 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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