Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-1-[(2-Methyl-2-propanyl)oxy]-2-propanol
O[C@H](C)COC(C)(C)C
InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3/t6-/m1/s1
GQCZPFJGIXHZMB-ZCFIWIBFSA-N
CSID:9732063, http://www.chemspider.com/Chemical-Structure.9732063.html (accessed 07:30, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.55 (Adapted Stein & Brown method) Melting Pt (deg C): -26.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.703 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.238e+004 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0812e+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 : 1.30E-007 atm-m3/mole Group Method: 5.23E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.335E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -5.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3120 Biowin2 (Non-Linear Model) : 0.0520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8462 (weeks ) Biowin4 (Primary Survey Model) : 3.6233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5494 Biowin6 (MITI Non-Linear Model): 0.6017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0808 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): 83.6 Pa (0.627 mm Hg) Log Koa (Koawin est ): 6.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E-008 Octanol/air (Koa) model: 3.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-006 Mackay model : 2.87E-006 Octanol/air (Koa) model: 2.74E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0948 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.08E-006 (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 = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.287E+004 hours (536.4 days) Half-Life from Model Lake : 1.405E+005 hours (5855 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.71 15 1000 Water 39.2 360 1000 Soil 60 720 1000 Sediment 0.0767 3.24e+003 0 Persistence Time: 471 hr
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