9H-Fluoren-9-one
c1ccc2c(c1)-c3ccccc3C2=O
InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
YLQWCDOCJODRMT-UHFFFAOYSA-N
CSID:9824, http://www.chemspider.com/Chemical-Structure.9824.html (accessed 19:38, Apr 16, 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) = 3.55 Log Kow (Exper. database match) = 3.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.67 (Adapted Stein & Brown method) Melting Pt (deg C): 99.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-005 (Modified Grain method) MP (exp database): 84 deg C BP (exp database): 341.5 deg C Subcooled liquid VP: 0.00021 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): 3.737 log Kow used: 3.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.629E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (exp database) Log Kaw used: -4.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6686 Biowin2 (Non-Linear Model) : 0.4992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.5655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3595 Biowin6 (MITI Non-Linear Model): 0.2927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3192 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 8.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 3.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.00269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1758 E-12 cm3/molecule-sec Half-Life = 1.732 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1077 Log Koc: 3.032 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 = 1.217 (BCF = 16.47) log Kow used: 3.58 (expkow database) Volatilization from Water: Henry LC: 6.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1162 hours (48.43 days) Half-Life from Model Lake : 1.279E+004 hours (533 days) Removal In Wastewater Treatment: Total removal: 15.01 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.07 41.6 1000 Water 22.6 360 1000 Soil 74.1 720 1000 Sediment 1.18 3.24e+003 0 Persistence Time: 518 hr
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