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1-(1-Pyrenyl)ethanol
CC(c1ccc2ccc3cccc4c3c2c1cc4)O
InChI=1S/C18H14O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11,19H,1H3
LFCWFVPSUMBNQM-UHFFFAOYSA-N
CSID:106430, http://www.chemspider.com/Chemical-Structure.106430.html (accessed 04:06, May 8, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.77 (Adapted Stein & Brown method) Melting Pt (deg C): 160.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 2.8E-008 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): 1.02 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.622E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -7.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1317 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0155 (months ) Biowin4 (Primary Survey Model) : 2.9196 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2051 Biowin6 (MITI Non-Linear Model): 0.0982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0635 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): 3.73E-006 Pa (2.8E-008 mm Hg) Log Koa (Koawin est ): 12.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.804 Octanol/air (Koa) model: 0.363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.7206 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+004 Log Koc: 4.025 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 = 2.063 (BCF = 115.7) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 4.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.065E+006 hours (8.604E+004 days) Half-Life from Model Lake : 2.253E+007 hours (9.386E+005 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0286 2.04 1000 Water 10.2 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 8.52 1.3e+004 0 Persistence Time: 2.21e+003 hr
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