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- 1 of 1 defined stereocentres
(5S)-5-Methyl-1,3-dioxolane-2,4-dione
C[C@H]1C(=O)OC(=O)O1
InChI=1S/C4H4O4/c1-2-3(5)8-4(6)7-2/h2H,1H3/t2-/m0/s1
JLXQJNCZXSYXAK-REOHCLBHSA-N
CSID:13077881, http://www.chemspider.com/Chemical-Structure.13077881.html (accessed 13:02, 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) = -0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.75 (Adapted Stein & Brown method) Melting Pt (deg C): 10.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00539 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.46e+005 log Kow used: -0.61 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.379E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.61 (KowWin est) Log Kaw used: -1.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6923 Biowin2 (Non-Linear Model) : 0.7958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9427 (weeks ) Biowin4 (Primary Survey Model) : 3.6803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3797 Biowin6 (MITI Non-Linear Model): 0.2819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7960 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.719 Pa (0.00539 mm Hg) Log Koa (Koawin est ): 1.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-006 Octanol/air (Koa) model: 3.74E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000151 Mackay model : 0.000334 Octanol/air (Koa) model: 2.99E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7831 E-12 cm3/molecule-sec Half-Life = 13.658 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.549 Log Koc: 0.190 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: -0.61 (estimated) Volatilization from Water: Henry LC: 0.000394 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.7 hours Half-Life from Model Lake : 119.8 hours (4.991 days) Removal In Wastewater Treatment: Total removal: 16.71 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.53 percent Total to Air: 15.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.5 328 1000 Water 44.9 360 1000 Soil 24.4 720 1000 Sediment 0.0824 3.24e+003 0 Persistence Time: 190 hr
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