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5-(1-Hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CC(=O)CC(=C1C(=O)OC(OC1=O)(C)C)O
InChI=1S/C10H12O6/c1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14/h12H,4H2,1-3H3
RHAHRWVYXBXALZ-UHFFFAOYSA-N
CSID:10798027, http://www.chemspider.com/Chemical-Structure.10798027.html (accessed 07:43, May 13, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.28 (Adapted Stein & Brown method) Melting Pt (deg C): 151.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-009 (Modified Grain method) Subcooled liquid VP: 2.71E-008 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): 23.47 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34200 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.778E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -11.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9689 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9007 (weeks ) Biowin4 (Primary Survey Model) : 3.9302 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1178 Biowin6 (MITI Non-Linear Model): 0.9722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3737 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): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 15.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 1.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7521 E-12 cm3/molecule-sec Half-Life = 0.725 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.701 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.115 (BCF = 130.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.566E+010 hours (1.486E+009 days) Half-Life from Model Lake : 3.891E+011 hours (1.621E+010 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 1.6e-005 10.1 1000 Water 16 360 1000 Soil 83 720 1000 Sediment 0.987 3.24e+003 0 Persistence Time: 788 hr
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