Try beta.chemspider
3-Heptanone
CCCCC(=O)CC
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
NGAZZOYFWWSOGK-UHFFFAOYSA-N
CSID:7514, http://www.chemspider.com/Chemical-Structure.7514.html (accessed 15:48, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.64 (Adapted Stein & Brown method) Melting Pt (deg C): -42.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86 (Mean VP of Antoine & Grain methods) MP (exp database): -39 deg C BP (exp database): 147 deg C VP (exp database): 2.60E+00 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3511 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4300 mg/L (20 deg C) Exper. Ref: FLICK,EW (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3740.2 mg/L Wat Sol (Exper. database match) = 4300.00 Exper. Ref: FLICK,EW (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-004 atm-m3/mole Group Method: 1.58E-004 atm-m3/mole Exper Database: 9.08E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.508E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -2.430 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8084 Biowin2 (Non-Linear Model) : 0.9415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2227 (weeks ) Biowin4 (Primary Survey Model) : 3.9298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6887 Biowin6 (MITI Non-Linear Model): 0.8605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0713 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): 347 Pa (2.6 mm Hg) Log Koa (Koawin est ): 4.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E-009 Octanol/air (Koa) model: 3.55E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.13E-007 Mackay model : 6.92E-007 Octanol/air (Koa) model: 2.84E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8890 E-12 cm3/molecule-sec Half-Life = 1.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.02E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.16 Log Koc: 1.401 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 = 0.632 (BCF = 4.282) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 9.08E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.981 hours Half-Life from Model Lake : 176.7 hours (7.361 days) Removal In Wastewater Treatment: Total removal: 6.46 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 4.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.04 32.5 1000 Water 34.9 360 1000 Soil 59.9 720 1000 Sediment 0.0961 3.24e+003 0 Persistence Time: 315 hr
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