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3-Acetoxy-1-adamantanecarboxylic acid
CC(=O)OC12CC3CC(C1)CC(C3)(C2)C(=O)O
InChI=1S/C13H18O4/c1-8(14)17-13-5-9-2-10(6-13)4-12(3-9,7-13)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)
CWYSSFRCRALTAK-UHFFFAOYSA-N
CSID:2096479, http://www.chemspider.com/Chemical-Structure.2096479.html (accessed 05:31, Jun 1, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.47 (Adapted Stein & Brown method) Melting Pt (deg C): 120.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 366.9 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 732.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -7.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5131 Biowin2 (Non-Linear Model) : 0.7112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7532 (weeks ) Biowin4 (Primary Survey Model) : 3.8116 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8070 Biowin6 (MITI Non-Linear Model): 0.7694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1945 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 9.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 0.00192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2606 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.29 Log Koc: 1.780 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.32E+005 hours (2.633E+004 days) Half-Life from Model Lake : 6.895E+006 hours (2.873E+005 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 0.0252 15.8 1000 Water 18.1 360 1000 Soil 81.7 720 1000 Sediment 0.164 3.24e+003 0 Persistence Time: 752 hr
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