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4-Butylcyclohexanecarboxylate
CCCCC1CCC(CC1)C(=O)[O-]
InChI=1S/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/p-1
BALGERHMIXFENA-UHFFFAOYSA-M
CSID:1553063, http://www.chemspider.com/Chemical-Structure.1553063.html (accessed 05:57, Jun 18, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.56 (Adapted Stein & Brown method) Melting Pt (deg C): 74.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000797 (Modified Grain method) Subcooled liquid VP: 0.00234 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): 30.74 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 241.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-006 atm-m3/mole Group Method: 1.41E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.287E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -3.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8409 Biowin2 (Non-Linear Model) : 0.9468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4549 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2365 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5975 Biowin6 (MITI Non-Linear Model): 0.5831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3024 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): 0.312 Pa (0.00234 mm Hg) Log Koa (Koawin est ): 8.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E-006 Octanol/air (Koa) model: 3.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000347 Mackay model : 0.000769 Octanol/air (Koa) model: 0.00275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1257 E-12 cm3/molecule-sec Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.3 Log Koc: 2.188 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 = 0.500 (BCF = 3.162) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 565.1 hours (23.54 days) Half-Life from Model Lake : 6278 hours (261.6 days) Removal In Wastewater Treatment: Total removal: 42.62 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.15 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2 15.9 1000 Water 25.6 208 1000 Soil 68.8 416 1000 Sediment 3.56 1.87e+003 0 Persistence Time: 300 hr
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