1,1,1-Tribromo-2-methyl-2-propanol
CC(C)(C(Br)(Br)Br)O
InChI=1S/C4H7Br3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
JUGRTVJQTFZHOM-UHFFFAOYSA-N
CSID:6184, http://www.chemspider.com/Chemical-Structure.6184.html (accessed 16:04, Nov 28, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.16 (Adapted Stein & Brown method) Melting Pt (deg C): 59.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-005 (Modified Grain method) MP (exp database): 169 deg C Subcooled liquid VP: 0.0023 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): 335.3 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2317.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.123E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -6.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0932 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1749 (months ) Biowin4 (Primary Survey Model) : 3.1986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2138 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0857 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): 0.307 Pa (0.0023 mm Hg) Log Koa (Koawin est ): 8.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-006 Octanol/air (Koa) model: 0.000139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000353 Mackay model : 0.000782 Octanol/air (Koa) model: 0.011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1736 E-12 cm3/molecule-sec Half-Life = 9.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 109.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.797 Log Koc: 0.832 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 = 1.113 (BCF = 12.96) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 9.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+005 hours (4461 days) Half-Life from Model Lake : 1.168E+006 hours (4.868E+004 days) Removal In Wastewater Treatment: Total removal: 2.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.0576 219 1000 Water 16.9 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.19e+003 hr
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