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Dimethyl (1-hydroxy-2-methylpropyl)phosphonate
O=P(OC)(OC)C(O)C(C)C
InChI=1S/C6H15O4P/c1-5(2)6(7)11(8,9-3)10-4/h5-7H,1-4H3
NQBBREZXGYAFLG-UHFFFAOYSA-N
CSID:9542299, http://www.chemspider.com/Chemical-Structure.9542299.html (accessed 14:05, Apr 26, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.24 (Adapted Stein & Brown method) Melting Pt (deg C): 13.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00247 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.22e+005 log Kow used: -0.72 (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: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.200E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -8.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8196 Biowin2 (Non-Linear Model) : 0.8234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9566 (weeks ) Biowin4 (Primary Survey Model) : 3.7144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2317 Biowin6 (MITI Non-Linear Model): 0.1358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3189 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): 0.324 Pa (0.00243 mm Hg) Log Koa (Koawin est ): 7.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-006 Octanol/air (Koa) model: 1.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000334 Mackay model : 0.00074 Octanol/air (Koa) model: 0.000855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7885 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.24 Log Koc: 1.571 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: -0.72 (estimated) Volatilization from Water: Henry LC: 1.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.385E+006 hours (3.077E+005 days) Half-Life from Model Lake : 8.056E+007 hours (3.357E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00252 15.3 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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