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4-(Adamantan-1-yl)phenyl acetate
CC(=O)Oc1ccc(cc1)C23CC4CC(C2)CC(C4)C3
InChI=1S/C18H22O2/c1-12(19)20-17-4-2-16(3-5-17)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
ARCROJYJJMBGNU-UHFFFAOYSA-N
CSID:237374, http://www.chemspider.com/Chemical-Structure.237374.html (accessed 23:32, Apr 24, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.41 (Adapted Stein & Brown method) Melting Pt (deg C): 110.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-005 (Modified Grain method) Subcooled liquid VP: 0.000136 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): 0.6538 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.072E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -2.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6091 Biowin2 (Non-Linear Model) : 0.8214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5298 (weeks-months) Biowin4 (Primary Survey Model) : 3.5332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5081 Biowin6 (MITI Non-Linear Model): 0.2883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3893 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): 0.0181 Pa (0.000136 mm Hg) Log Koa (Koawin est ): 7.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000165 Octanol/air (Koa) model: 1.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00594 Mackay model : 0.0131 Octanol/air (Koa) model: 0.00097 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5060 E-12 cm3/molecule-sec Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.715E+004 Log Koc: 4.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.933E-001 L/mol-sec Kb Half-Life at pH 8: 11.571 days Kb Half-Life at pH 7: 115.713 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.307 (BCF = 2028) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 7.85E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.94 hours Half-Life from Model Lake : 290 hours (12.08 days) Removal In Wastewater Treatment: Total removal: 83.27 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.08 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.392 11.4 1000 Water 8.7 900 1000 Soil 60.5 1.8e+003 1000 Sediment 30.5 8.1e+003 0 Persistence Time: 1.44e+003 hr
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