Try beta.chemspider
5-Methyl-1,5-hexanediol
CC(C)(CCCCO)O
InChI=1S/C7H16O2/c1-7(2,9)5-3-4-6-8/h8-9H,3-6H2,1-2H3
LNFDWQCEHXSMLT-UHFFFAOYSA-N
CSID:9312323, http://www.chemspider.com/Chemical-Structure.9312323.html (accessed 02:14, Jul 7, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.25 (Adapted Stein & Brown method) Melting Pt (deg C): 16.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9487 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6031e+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 : 5.39E-007 atm-m3/mole Group Method: 3.38E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.769E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -4.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6594 Biowin2 (Non-Linear Model) : 0.6285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8549 (weeks ) Biowin4 (Primary Survey Model) : 3.6330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7461 Biowin6 (MITI Non-Linear Model): 0.8663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5794 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): 1.84 Pa (0.0138 mm Hg) Log Koa (Koawin est ): 5.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-006 Octanol/air (Koa) model: 1.54E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.89E-005 Mackay model : 0.00013 Octanol/air (Koa) model: 1.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5261 E-12 cm3/molecule-sec Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.247 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.47E-005 (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 = 0.181 (BCF = 1.519) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 5.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1250 hours (52.09 days) Half-Life from Model Lake : 1.373E+004 hours (572.2 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.87 20.5 1000 Water 41 360 1000 Soil 57.1 720 1000 Sediment 0.0848 3.24e+003 0 Persistence Time: 390 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight