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1-Hydroxy-3-nonanone
CCCCCCC(=O)CCO
InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
KCTDZLVBGWXNSQ-UHFFFAOYSA-N
CSID:4515083, http://www.chemspider.com/Chemical-Structure.4515083.html (accessed 13:34, Apr 23, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.44 (Adapted Stein & Brown method) Melting Pt (deg C): 32.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00195 (Modified Grain method) Subcooled liquid VP: 0.00226 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): 1.943e+004 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-009 atm-m3/mole Group Method: 3.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.090E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -6.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9462 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2853 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9957 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8666 Biowin6 (MITI Non-Linear Model): 0.9438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3616 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 7.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 1.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.00086 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2349 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (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 = 0.260 (BCF = 1.82) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.035E+005 hours (8477 days) Half-Life from Model Lake : 2.22E+006 hours (9.248E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.113 11 1000 Water 29.8 208 1000 Soil 70 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 394 hr
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