3-Methyl-1,2,4,5-tetrahydrocyclopenta[ij]tetraphene-4,5-diol
CC1=C2CCc3c2c(cc4c3ccc5c4cccc5)C(C1O)O
InChI=1S/C21H18O2/c1-11-13-8-9-16-15-7-6-12-4-2-3-5-14(12)17(15)10-18(19(13)16)21(23)20(11)22/h2-7,10,20-23H,8-9H2,1H3
FTCYTLPWERPCGJ-UHFFFAOYSA-N
CSID:131716, http://www.chemspider.com/Chemical-Structure.131716.html (accessed 13:02, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.39 (Adapted Stein & Brown method) Melting Pt (deg C): 209.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-010 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): 0.2085 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.233E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -8.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9757 Biowin2 (Non-Linear Model) : 0.8217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7760 (weeks ) Biowin4 (Primary Survey Model) : 3.6019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1595 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1848 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 13.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.5212 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min 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 : 3321 Log Koc: 3.521 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 = 2.588 (BCF = 386.8) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 3.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.172E+007 hours (1.322E+006 days) Half-Life from Model Lake : 3.46E+008 hours (1.442E+007 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00458 0.0463 1000 Water 23.1 360 1000 Soil 71.5 720 1000 Sediment 5.32 3.24e+003 0 Persistence Time: 484 hr
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