2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl butyrate
CCCC(=O)OC(C)(C)C1CCC(=CC1)C
InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
LWKWNIYBQLKBMQ-UHFFFAOYSA-N
CSID:502793, http://www.chemspider.com/Chemical-Structure.502793.html (accessed 07:14, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.99 (Adapted Stein & Brown method) Melting Pt (deg C): 42.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00558 (Modified Grain method) Subcooled liquid VP: 0.00809 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): 0.9352 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-003 atm-m3/mole Group Method: 2.03E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.761E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -1.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6310 Biowin2 (Non-Linear Model) : 0.8984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6315 (weeks-months) Biowin4 (Primary Survey Model) : 3.5996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6344 Biowin6 (MITI Non-Linear Model): 0.6082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0133 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): 1.08 Pa (0.00809 mm Hg) Log Koa (Koawin est ): 6.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78E-006 Octanol/air (Koa) model: 6.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0001 Mackay model : 0.000222 Octanol/air (Koa) model: 5.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3636 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 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): 0.000161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1896 Log Koc: 3.278 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.302E-003 L/mol-sec Kb Half-Life at pH 8: 4.143 years Kb Half-Life at pH 7: 41.428 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.396 (BCF = 2489) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.848 hours Half-Life from Model Lake : 189.4 hours (7.891 days) Removal In Wastewater Treatment: Total removal: 85.81 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.22 percent Total to Air: 0.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0225 0.516 1000 Water 7.2 900 1000 Soil 60.5 1.8e+003 1000 Sediment 32.3 8.1e+003 0 Persistence Time: 1.43e+003 hr
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