2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl 3-methyl-2-butenoate
CC1CCC(C(C1)OC(=O)COC(=O)C=C(C)C)C(C)C
InChI=1S/C17H28O4/c1-11(2)8-16(18)20-10-17(19)21-15-9-13(5)6-7-14(15)12(3)4/h8,12-15H,6-7,9-10H2,1-5H3
KUMQSALUMWRQIB-UHFFFAOYSA-N
CSID:3107825, http://www.chemspider.com/Chemical-Structure.3107825.html (accessed 13:04, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.90 (Adapted Stein & Brown method) Melting Pt (deg C): 2.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000488 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4301 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-005 atm-m3/mole Group Method: 3.30E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.425E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -3.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9548 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8246 (weeks ) Biowin4 (Primary Survey Model) : 3.8780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6213 Biowin6 (MITI Non-Linear Model): 0.4104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3269 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): 0.0651 Pa (0.000488 mm Hg) Log Koa (Koawin est ): 8.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E-005 Octanol/air (Koa) model: 4.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00367 Octanol/air (Koa) model: 0.00385 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.5186 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1627 Log Koc: 3.211 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.344E+000 L/mol-sec Kb Half-Life at pH 8: 5.968 days Kb Half-Life at pH 7: 59.679 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.336 (BCF = 2168) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 2.16E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 48.42 hours (2.018 days) Half-Life from Model Lake : 672.6 hours (28.03 days) Removal In Wastewater Treatment: Total removal: 84.02 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.18 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.171 2.17 1000 Water 15.2 360 1000 Soil 55.9 720 1000 Sediment 28.7 3.24e+003 0 Persistence Time: 620 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight