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2,6,6-Trimethyltetrahydro-2H-pyran-2,5-dicarboxylic acid
CC1(C(CCC(O1)(C)C(=O)O)C(=O)O)C
InChI=1S/C10H16O5/c1-9(2)6(7(11)12)4-5-10(3,15-9)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
KTSCHRREMZDLIP-UHFFFAOYSA-N
CSID:348038, http://www.chemspider.com/Chemical-Structure.348038.html (accessed 03:51, Jul 8, 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) = 0.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.98 (Adapted Stein & Brown method) Melting Pt (deg C): 142.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-007 (Modified Grain method) MP (exp database): 208 deg C Subcooled liquid VP: 7.23E-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): 3.171e+004 log Kow used: 0.53 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.4e+004 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81340 mg/L Wat Sol (Exper. database match) = 14000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.447E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0748 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.9903 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6210 Biowin6 (MITI Non-Linear Model): 0.4122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1554 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): 0.00964 Pa (7.23E-005 mm Hg) Log Koa (Koawin est ): 11.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000311 Octanol/air (Koa) model: 0.198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0111 Mackay model : 0.0243 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1657 E-12 cm3/molecule-sec Half-Life = 0.755 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.61 Log Koc: 1.165 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: 0.53 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+009 hours (3.483E+008 days) Half-Life from Model Lake : 9.119E+010 hours (3.799E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.56e-006 18.1 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
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