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5-Nonanone
CCCCC(=O)CCCC
InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
WSGCRAOTEDLMFQ-UHFFFAOYSA-N
CSID:9976, http://www.chemspider.com/Chemical-Structure.9976.html (accessed 20:13, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.71 Log Kow (Exper. database match) = 2.88 Exper. Ref: Abraham,MH et al. (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.65 (Adapted Stein & Brown method) Melting Pt (deg C): -18.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.933 (Mean VP of Antoine & Grain methods) MP (exp database): -5.9 deg C BP (exp database): 187.5 deg C VP (exp database): 5.52E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 284.4 log Kow used: 2.88 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 360 mg/L (30 deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 363 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.88 mg/L Wat Sol (Exper. database match) = 360.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 363.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-004 atm-m3/mole Group Method: 3.15E-004 atm-m3/mole Exper Database: 2.91E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.140E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (exp database) Log Kaw used: -1.925 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9035 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4590 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7040 Biowin6 (MITI Non-Linear Model): 0.8663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1945 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): 73.6 Pa (0.552 mm Hg) Log Koa (Koawin est ): 4.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-008 Octanol/air (Koa) model: 1.57E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-006 Mackay model : 3.26E-006 Octanol/air (Koa) model: 1.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3162 E-12 cm3/molecule-sec Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.57 Log Koc: 1.932 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 = 1.518 (BCF = 32.93) log Kow used: 2.88 (expkow database) Volatilization from Water: Henry LC: 0.000291 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.617 hours Half-Life from Model Lake : 139.5 hours (5.811 days) Removal In Wastewater Treatment: Total removal: 16.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.35 percent Total to Air: 11.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.84 19.3 1000 Water 24 208 1000 Soil 71.9 416 1000 Sediment 0.25 1.87e+003 0 Persistence Time: 250 hr
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