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1,5-Anhydro-1-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl]hexitol
c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)C2C4C(C(C(C(O4)CO)O)O)O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
AFHJQYHRLPMKHU-UHFFFAOYSA-N
Date of deprecation: 13:54, Aug 24, 2016 Reason for deprecation: Deprecate record: 6 undefined stereocentres
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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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.85 (Adapted Stein & Brown method) Melting Pt (deg C): 301.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-021 (Modified Grain method) Subcooled liquid VP: 6.52E-018 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): 237.7 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8300 mg/L (20 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 8300.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.223E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -18.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2878 Biowin2 (Non-Linear Model) : 0.7628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0812 (weeks ) Biowin4 (Primary Survey Model) : 3.8702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6080 Biowin6 (MITI Non-Linear Model): 0.0904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6696 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.69E-016 Pa (6.52E-018 mm Hg) Log Koa (Koawin est ): 19.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E+009 Octanol/air (Koa) model: 8.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.2812 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.774 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 471.2 Log Koc: 2.673 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: 0.55 (estimated) Volatilization from Water: Henry LC: 2.61E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.588E+017 hours (1.912E+016 days) Half-Life from Model Lake : 5.006E+018 hours (2.086E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0162 0.926 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.0724 3.24e+003 0 Persistence Time: 545 hr
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