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1H-Cyclopenta[def]phenanthren-1-one
c1cc2ccc3c(=O)ccc-4cc(c1)c2c34
InChI=1S/C15H8O/c16-13-7-5-11-8-10-3-1-2-9-4-6-12(13)15(11)14(9)10/h1-8H
PEIAQARKSARDHT-UHFFFAOYSA-N
CSID:157412, http://www.chemspider.com/Chemical-Structure.157412.html (accessed 15:16, Jun 14, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.80 (Adapted Stein & Brown method) Melting Pt (deg C): 125.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-006 (Modified Grain method) Subcooled liquid VP: 7.72E-005 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): 1.796 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65797 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 : 2.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -5.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6571 Biowin2 (Non-Linear Model) : 0.4147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months) Biowin4 (Primary Survey Model) : 3.5309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2820 Biowin6 (MITI Non-Linear Model): 0.1358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2535 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): 0.0103 Pa (7.72E-005 mm Hg) Log Koa (Koawin est ): 9.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000291 Octanol/air (Koa) model: 0.00147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3346 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3517 Log Koc: 3.546 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 = 1.395 (BCF = 24.83) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.169E+004 hours (1321 days) Half-Life from Model Lake : 3.459E+005 hours (1.441E+004 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00935 0.22 1000 Water 17.2 900 1000 Soil 80.1 1.8e+003 1000 Sediment 2.6 8.1e+003 0 Persistence Time: 1.1e+003 hr
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