6-Methoxy-3,4-dihydro-1(2H)-naphthalenone
COc1ccc2c(c1)CCCC2=O
InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
MNALUTYMBUBKNX-UHFFFAOYSA-N
CSID:13490, http://www.chemspider.com/Chemical-Structure.13490.html (accessed 18:10, Dec 9, 2023)
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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.51 (Adapted Stein & Brown method) Melting Pt (deg C): 69.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00118 (Modified Grain method) MP (exp database): 78 deg C Subcooled liquid VP: 0.00378 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): 295.1 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 565.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-007 atm-m3/mole Group Method: 1.69E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.272E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -4.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8571 Biowin2 (Non-Linear Model) : 0.9468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6543 (weeks-months) Biowin4 (Primary Survey Model) : 3.5799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5097 Biowin6 (MITI Non-Linear Model): 0.5800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1055 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): 0.504 Pa (0.00378 mm Hg) Log Koa (Koawin est ): 7.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E-006 Octanol/air (Koa) model: 7.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000215 Mackay model : 0.000476 Octanol/air (Koa) model: 0.000612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0306 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.2 Log Koc: 2.087 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 = 0.524 (BCF = 3.342) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 461.2 hours (19.22 days) Half-Life from Model Lake : 5143 hours (214.3 days) Removal In Wastewater Treatment: Total removal: 3.82 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.219 4.58 1000 Water 21.5 900 1000 Soil 78 1.8e+003 1000 Sediment 0.249 8.1e+003 0 Persistence Time: 967 hr
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