Cyclohexyl (cyclohexyloxy)acetate
C1CCC(CC1)OCC(=O)OC2CCCCC2
InChI=1S/C14H24O3/c15-14(17-13-9-5-2-6-10-13)11-16-12-7-3-1-4-8-12/h12-13H,1-11H2
ZXLJTSMVNBLQBX-UHFFFAOYSA-N
CSID:258124, http://www.chemspider.com/Chemical-Structure.258124.html (accessed 08:42, Apr 19, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.95 (Adapted Stein & Brown method) Melting Pt (deg C): 60.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000537 (Modified Grain method) Subcooled liquid VP: 0.00115 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): 7.687 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 378.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-005 atm-m3/mole Group Method: 3.62E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.209E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -2.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4599 Biowin2 (Non-Linear Model) : 0.5612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7996 (weeks ) Biowin4 (Primary Survey Model) : 3.7202 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6139 Biowin6 (MITI Non-Linear Model): 0.6135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3446 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): 0.153 Pa (0.00115 mm Hg) Log Koa (Koawin est ): 6.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-005 Octanol/air (Koa) model: 1.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000706 Mackay model : 0.00156 Octanol/air (Koa) model: 0.000141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.4964 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306.6 Log Koc: 2.487 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.369E-001 L/mol-sec Kb Half-Life at pH 8: 14.941 days Kb Half-Life at pH 7: 149.411 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.493 (BCF = 311.2) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 4.8E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.49 hours Half-Life from Model Lake : 353.5 hours (14.73 days) Removal In Wastewater Treatment: Total removal: 38.57 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.64 percent Total to Air: 1.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.703 6.67 1000 Water 21.4 360 1000 Soil 74.2 720 1000 Sediment 3.77 3.24e+003 0 Persistence Time: 466 hr
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