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1-Pyrenyl acetate
CC(=O)Oc1ccc2ccc3cccc4c3c2c1cc4
InChI=1S/C18H12O2/c1-11(19)20-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3
XMAPHCGFUPXIEN-UHFFFAOYSA-N
CSID:162685, http://www.chemspider.com/Chemical-Structure.162685.html (accessed 19:59, Apr 29, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.23 (Adapted Stein & Brown method) Melting Pt (deg C): 156.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 2.52E-006 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): 0.2178 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -5.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1405 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9648 (months ) Biowin4 (Primary Survey Model) : 2.9989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3559 Biowin6 (MITI Non-Linear Model): 0.1913 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0695 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): 0.000336 Pa (2.52E-006 mm Hg) Log Koa (Koawin est ): 9.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00893 Octanol/air (Koa) model: 0.00204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.244 Mackay model : 0.417 Octanol/air (Koa) model: 0.14 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.6089 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.104E+004 Log Koc: 4.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.788 (BCF = 613.7) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 9.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9457 hours (394 days) Half-Life from Model Lake : 1.033E+005 hours (4304 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.0934 4.98 1000 Water 10.8 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 2.02e+003 hr
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