1-(5,6,7,8-Tetrahydro-2-naphthalenyl)ethanone
CC(=O)c1ccc2c(c1)CCCC2
InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3
VEPUKHYQNXSSKV-UHFFFAOYSA-N
CSID:63080, http://www.chemspider.com/Chemical-Structure.63080.html (accessed 16:35, Mar 28, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.90 (Adapted Stein & Brown method) Melting Pt (deg C): 57.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00948 (Modified Grain method) Subcooled liquid VP: 0.0188 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): 135.3 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.606E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -2.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6714 Biowin2 (Non-Linear Model) : 0.5203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7916 (weeks ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4094 Biowin6 (MITI Non-Linear Model): 0.3498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3360 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.51 Pa (0.0188 mm Hg) Log Koa (Koawin est ): 5.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-006 Octanol/air (Koa) model: 1.86E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.32E-005 Mackay model : 9.57E-005 Octanol/air (Koa) model: 1.49E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.2482 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.580750 E-17 cm3/molecule-sec Half-Life = 0.120 Days (at 7E11 mol/cm3) Half-Life = 2.871 Hrs Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311.2 Log Koc: 2.493 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 = 1.678 (BCF = 47.63) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 3.98E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.76 hours Half-Life from Model Lake : 337.2 hours (14.05 days) Removal In Wastewater Treatment: Total removal: 8.46 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.33 percent Total to Air: 2.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.105 0.862 1000 Water 23.6 360 1000 Soil 75.8 720 1000 Sediment 0.467 3.24e+003 0 Persistence Time: 440 hr
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