9(10H)-Anthracenone
c1ccc2c(c1)Cc3ccccc3C2=O
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
RJGDLRCDCYRQOQ-UHFFFAOYSA-N
CSID:6751, http://www.chemspider.com/Chemical-Structure.6751.html (accessed 00:37, Apr 17, 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 Log Kow (Exper. database match) = 3.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.13 (Adapted Stein & Brown method) Melting Pt (deg C): 101.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method) MP (exp database): 155 deg C Subcooled liquid VP: 0.000389 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): 2.721 log Kow used: 3.66 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.719E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (exp database) Log Kaw used: -4.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7166 Biowin2 (Non-Linear Model) : 0.5926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6726 (weeks-months) Biowin4 (Primary Survey Model) : 3.4768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2621 Biowin6 (MITI Non-Linear Model): 0.1960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4410 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): 0.0519 Pa (0.000389 mm Hg) Log Koa (Koawin est ): 8.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E-005 Octanol/air (Koa) model: 3.49E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00208 Mackay model : 0.00461 Octanol/air (Koa) model: 0.00279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7674 E-12 cm3/molecule-sec Half-Life = 1.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1947 Log Koc: 3.289 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 = 1.278 (BCF = 18.98) log Kow used: 3.66 (expkow database) Volatilization from Water: Henry LC: 7.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1040 hours (43.31 days) Half-Life from Model Lake : 1.146E+004 hours (477.4 days) Removal In Wastewater Treatment: Total removal: 17.25 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.726 26.3 1000 Water 16.9 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.79 8.1e+003 0 Persistence Time: 1.14e+003 hr
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