2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 3-methylbutanoate
CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C
InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3
XRADSECIALQFFY-UHFFFAOYSA-N
CSID:509295, http://www.chemspider.com/Chemical-Structure.509295.html (accessed 01:44, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.38 (Adapted Stein & Brown method) Melting Pt (deg C): 42.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00399 (Modified Grain method) Subcooled liquid VP: 0.00579 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): 0.3455 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-003 atm-m3/mole Group Method: 3.46E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.622E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -1.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6243 Biowin2 (Non-Linear Model) : 0.8787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6005 (weeks-months) Biowin4 (Primary Survey Model) : 3.5793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.3834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2581 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): 0.772 Pa (0.00579 mm Hg) Log Koa (Koawin est ): 6.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-006 Octanol/air (Koa) model: 1.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00014 Mackay model : 0.000311 Octanol/air (Koa) model: 0.000109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7682 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2930 Log Koc: 3.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.426E-003 L/mol-sec Kb Half-Life at pH 8: 15.406 years Kb Half-Life at pH 7: 154.061 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.717 (BCF = 5218) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.188 hours Half-Life from Model Lake : 175.1 hours (7.298 days) Removal In Wastewater Treatment: Total removal: 90.77 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.46 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0174 0.514 1000 Water 4.78 900 1000 Soil 48.1 1.8e+003 1000 Sediment 47.1 8.1e+003 0 Persistence Time: 1.8e+003 hr
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