1-Phenyl-1-heptanone
CCCCCCC(=O)c1ccccc1
InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
UXMQORVHJMUQFD-UHFFFAOYSA-N
CSID:66887, http://www.chemspider.com/Chemical-Structure.66887.html (accessed 12:34, Mar 29, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.36 (Adapted Stein & Brown method) Melting Pt (deg C): 44.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00471 (Modified Grain method) MP (exp database): 16.4 deg C BP (exp database): 283.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.58 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-005 atm-m3/mole Group Method: 6.14E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.088E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -2.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9003 Biowin2 (Non-Linear Model) : 0.9706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0765 (weeks ) Biowin4 (Primary Survey Model) : 3.8249 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5524 Biowin6 (MITI Non-Linear Model): 0.6532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0821 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): 0.628 Pa (0.00471 mm Hg) Log Koa (Koawin est ): 6.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E-006 Octanol/air (Koa) model: 2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000173 Mackay model : 0.000382 Octanol/air (Koa) model: 0.00016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2617 E-12 cm3/molecule-sec Half-Life = 0.950 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000277 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1033 Log Koc: 3.014 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 = 1.639 (BCF = 43.59) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 14.56 hours Half-Life from Model Lake : 274.5 hours (11.44 days) Removal In Wastewater Treatment: Total removal: 37.91 percent Total biodegradation: 0.36 percent Total sludge adsorption: 35.56 percent Total to Air: 1.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2 22.8 1000 Water 20.8 360 1000 Soil 73.7 720 1000 Sediment 3.52 3.24e+003 0 Persistence Time: 469 hr
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