- 2 of 2 defined stereocentres
(9S,10S)-9,10-Dihydrobenzo[e]acephenanthrylene-6,9,10-triol
c1cc2c3c(cc-4c2c(c1)-c5c4cc(cc5)O)[C@@H]([C@H](C=C3)O)O
InChI=1S/C20H14O3/c21-10-4-5-11-13-2-1-3-14-12-6-7-18(22)20(23)17(12)9-16(19(13)14)15(11)8-10/h1-9,18,20-23H/t18-,20-/m0/s1
JJJOHZHXXPAIDI-ICSRJNTNSA-N
CSID:115642, http://www.chemspider.com/Chemical-Structure.115642.html (accessed 13:00, Mar 28, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.70 (Adapted Stein & Brown method) Melting Pt (deg C): 228.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-014 (Modified Grain method) Subcooled liquid VP: 5.05E-012 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): 3.382 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.893E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3796 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1080 (months ) Biowin4 (Primary Survey Model) : 3.0079 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2718 Biowin6 (MITI Non-Linear Model): 0.0645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4398 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): 6.73E-010 Pa (5.05E-012 mm Hg) Log Koa (Koawin est ): 17.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+003 Octanol/air (Koa) model: 4.5E+004 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 = 157.4700 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 3253 Log Koc: 3.512 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 = 2.020 (BCF = 104.6) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 4.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+012 hours (9.384E+010 days) Half-Life from Model Lake : 2.457E+013 hours (1.024E+012 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.000564 0.901 1000 Water 9.26 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.86 1.3e+004 0 Persistence Time: 2.79e+003 hr
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