- Charge
9,10-Dihydro-9-anthracenecarboxylate
[O-]C(=O)C3c1c(cccc1)Cc2c3cccc2
InChI=1S/C15H12O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)/p-1
HAMMHSUBQYOIFQ-UHFFFAOYSA-M
CSID:5324636, http://www.chemspider.com/Chemical-Structure.5324636.html (accessed 22:58, Oct 3, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.32 Log Kow (Exper. database match) = 2.78 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.20 (Adapted Stein & Brown method) Melting Pt (deg C): 141.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-006 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 26.61 log Kow used: 2.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.876 mg/L Wat Sol (Exper. database match) = 1000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.185E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (exp database) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8228 Biowin2 (Non-Linear Model) : 0.8350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9185 (weeks ) Biowin4 (Primary Survey Model) : 3.7727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2264 Biowin6 (MITI Non-Linear Model): 0.1525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0563 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): 0.00395 Pa (2.96E-005 mm Hg) Log Koa (Koawin est ): 10.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00076 Octanol/air (Koa) model: 0.00251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0267 Mackay model : 0.0573 Octanol/air (Koa) model: 0.167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5698 E-12 cm3/molecule-sec Half-Life = 0.734 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1862 Log Koc: 3.270 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 = 0.500 (BCF = 3.162) log Kow used: 2.78 (expkow database) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.089E+005 hours (2.537E+004 days) Half-Life from Model Lake : 6.642E+006 hours (2.768E+005 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.0259 17.6 1000 Water 17.6 360 1000 Soil 82.2 720 1000 Sediment 0.197 3.24e+003 0 Persistence Time: 758 hr
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