2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 2-methylpropanoate
CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C
InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
SMQUXKIIXFOJKI-UHFFFAOYSA-N
CSID:455931, http://www.chemspider.com/Chemical-Structure.455931.html (accessed 03:57, Apr 20, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.02 (Adapted Stein & Brown method) Melting Pt (deg C): 32.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0117 (Modified Grain method) Subcooled liquid VP: 0.0136 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): 1.081 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.347 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: 3.15E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.195E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -1.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.381 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) : 0.4853 Biowin6 (MITI Non-Linear Model): 0.3776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2841 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): 1.81 Pa (0.0136 mm Hg) Log Koa (Koawin est ): 6.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-006 Octanol/air (Koa) model: 5.9E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-005 Mackay model : 0.000132 Octanol/air (Koa) model: 4.72E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.6273 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 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): 9.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1622 Log Koc: 3.210 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.698E-003 L/mol-sec Kb Half-Life at pH 8: 5.939 years Kb Half-Life at pH 7: 59.387 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.339 (BCF = 2184) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 0.000315 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.312 hours Half-Life from Model Lake : 172.6 hours (7.193 days) Removal In Wastewater Treatment: Total removal: 84.67 percent Total biodegradation: 0.70 percent Total sludge adsorption: 82.49 percent Total to Air: 1.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0252 0.517 1000 Water 7.25 900 1000 Soil 64.5 1.8e+003 1000 Sediment 28.2 8.1e+003 0 Persistence Time: 1.34e+003 hr
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