- 1 of 1 defined stereocentres
[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methanol
CC1(OC[C@@H](O1)CO)C
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1
RNVYQYLELCKWAN-YFKPBYRVSA-N
CSID:643197, http://www.chemspider.com/Chemical-Structure.643197.html (accessed 08:32, Nov 29, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.17 (Adapted Stein & Brown method) Melting Pt (deg C): 16.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0647 (Mean VP of Antoine & Grain methods) BP (exp database): 82 @ 10 mm Hg deg C VP (exp database): 1.07E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.549e+004 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8375e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -7.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0353 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8376 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6331 Biowin6 (MITI Non-Linear Model): 0.6165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0936 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): 1.43E+004 Pa (107 mm Hg) Log Koa (Koawin est ): 8.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-010 Octanol/air (Koa) model: 3.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.6E-009 Mackay model : 1.68E-008 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0562 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.22E-008 (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 = 0.125 (BCF = 1.333) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+005 hours (1.468E+004 days) Half-Life from Model Lake : 3.844E+006 hours (1.602E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0412 12.2 1000 Water 34.2 360 1000 Soil 65.7 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 602 hr
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