3-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CC1(C2CCC1(C(=O)C2O)C)C
InChI=1S/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7,11H,4-5H2,1-3H3
AXMKZEOEXSKFJI-UHFFFAOYSA-N
CSID:124222, http://www.chemspider.com/Chemical-Structure.124222.html (accessed 17:53, Mar 28, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.26 (Adapted Stein & Brown method) Melting Pt (deg C): 61.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method) MP (exp database): 205.5 deg C Subcooled liquid VP: 0.00157 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): 1726 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1002 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.475E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -3.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4652 Biowin2 (Non-Linear Model) : 0.1032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5406 (weeks-months) Biowin4 (Primary Survey Model) : 3.4054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6913 Biowin6 (MITI Non-Linear Model): 0.6403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4913 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): 0.209 Pa (0.00157 mm Hg) Log Koa (Koawin est ): 5.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-005 Octanol/air (Koa) model: 1.45E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000517 Mackay model : 0.00115 Octanol/air (Koa) model: 1.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4741 E-12 cm3/molecule-sec Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.166 (BCF = 14.67) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 70.99 hours (2.958 days) Half-Life from Model Lake : 883.2 hours (36.8 days) Removal In Wastewater Treatment: Total removal: 3.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.78 percent Total to Air: 0.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.886 19.1 1000 Water 23.6 900 1000 Soil 75.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 894 hr
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