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- Double-bond stereo
(2Z)-2-Methyl-2-buten-1-ol
C/C=C(/C)\CO
InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3-
NEJDKFPXHQRVMV-HYXAFXHYSA-N
CSID:4518163, http://www.chemspider.com/Chemical-Structure.4518163.html (accessed 08:37, Apr 25, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 137.75 (Adapted Stein & Brown method) Melting Pt (deg C): -59.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.094e+004 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-005 atm-m3/mole Group Method: 7.22E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.391E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -3.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8653 Biowin2 (Non-Linear Model) : 0.9480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1688 (weeks ) Biowin4 (Primary Survey Model) : 3.8529 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6735 Biowin6 (MITI Non-Linear Model): 0.8235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7622 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): 321 Pa (2.41 mm Hg) Log Koa (Koawin est ): 4.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E-009 Octanol/air (Koa) model: 6.44E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.37E-007 Mackay model : 7.47E-007 Octanol/air (Koa) model: 5.15E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5810 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.42E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.957 Log Koc: 0.597 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 = 0.203 (BCF = 1.598) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 1.38E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 40.32 hours (1.68 days) Half-Life from Model Lake : 517.7 hours (21.57 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.089 0.522 1000 Water 43.1 360 1000 Soil 56.7 720 1000 Sediment 0.0899 3.24e+003 0 Persistence Time: 334 hr
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