3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate
CC(C)(CO)COC(=O)C(C)(C)CO
InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
SZCWBURCISJFEZ-UHFFFAOYSA-N
CSID:13582, http://www.chemspider.com/Chemical-Structure.13582.html (accessed 11:21, Apr 19, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.71 (Adapted Stein & Brown method) Melting Pt (deg C): 80.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 5120 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9355e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.819E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -7.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7741 Biowin2 (Non-Linear Model) : 0.9515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7837 (weeks ) Biowin4 (Primary Survey Model) : 3.7340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0556 Biowin6 (MITI Non-Linear Model): 0.9626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3647 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): 0.00765 Pa (5.74E-005 mm Hg) Log Koa (Koawin est ): 8.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000392 Octanol/air (Koa) model: 4.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0304 Octanol/air (Koa) model: 0.00331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8290 E-12 cm3/molecule-sec Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0222 (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]: Total Kb for pH > 8 at 25 deg C : 1.932E-003 L/mol-sec Kb Half-Life at pH 8: 11.366 years Kb Half-Life at pH 7: 113.656 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.120 (BCF = 1.319) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.922E+005 hours (2.051E+004 days) Half-Life from Model Lake : 5.37E+006 hours (2.237E+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 0.0378 23.7 1000 Water 34.1 360 1000 Soil 65.8 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 608 hr
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