1,2-Hexanediol
CCCCC(CO)O
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
FHKSXSQHXQEMOK-UHFFFAOYSA-N
CSID:85137, http://www.chemspider.com/Chemical-Structure.85137.html (accessed 05:30, Apr 18, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.64 (Adapted Stein & Brown method) Melting Pt (deg C): 1.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0179 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.617e+004 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3602e+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 : 4.06E-007 atm-m3/mole Group Method: 3.70E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.064E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -4.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1172 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5563 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8302 Biowin6 (MITI Non-Linear Model): 0.9405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6424 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): 2.17 Pa (0.0163 mm Hg) Log Koa (Koawin est ): 5.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-006 Octanol/air (Koa) model: 7.24E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-005 Mackay model : 0.00011 Octanol/air (Koa) model: 5.8E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7157 E-12 cm3/molecule-sec Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.01E-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 = 0.500 (BCF = 3.162) log Kow used: 0.69 (estimated) Volatilization from Water: Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1569 hours (65.37 days) Half-Life from Model Lake : 1.721E+004 hours (716.9 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.07 13.7 1000 Water 40.5 208 1000 Soil 57.4 416 1000 Sediment 0.0731 1.87e+003 0 Persistence Time: 252 hr
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