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6-Hydroxy-5-(hydroxymethyl)-2,4-dimethyl-1,2,3-hexanetriyl
CC([CH][C](C)[CH2])C(CO)CO
InChI=1S/C9H17O2/c1-7(2)4-8(3)9(5-10)6-11/h4,8-11H,1,5-6H2,2-3H3
OPGHOKKMYAJFEE-UHFFFAOYSA-N
CSID:9664120, http://www.chemspider.com/Chemical-Structure.9664120.html (accessed 16:48, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.15 (Adapted Stein & Brown method) Melting Pt (deg C): 14.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00142 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1292 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-007 atm-m3/mole Group Method: 1.09E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.318E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -4.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9887 Biowin2 (Non-Linear Model) : 0.9511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1650 (weeks ) Biowin4 (Primary Survey Model) : 3.8754 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5551 Biowin6 (MITI Non-Linear Model): 0.7221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4433 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): 0.187 Pa (0.0014 mm Hg) Log Koa (Koawin est ): 6.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-005 Octanol/air (Koa) model: 6.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00058 Mackay model : 0.00128 Octanol/air (Koa) model: 5.3E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1679 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.854 (BCF = 7.138) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 9.5E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 781.5 hours (32.56 days) Half-Life from Model Lake : 8631 hours (359.6 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 13.4 1000 Water 31 360 1000 Soil 67.7 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 431 hr
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