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5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl dimethylcarbamate
CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C
InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3
ITEQSCBLCCNACE-UHFFFAOYSA-N
CSID:28942, http://www.chemspider.com/Chemical-Structure.28942.html (accessed 08:20, Jun 30, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.83 (Adapted Stein & Brown method) Melting Pt (deg C): 80.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00186 (Modified Grain method) MP (exp database): 45.5 deg C BP (exp database): 170-180 @ 11 mm Hg deg C Subcooled liquid VP: 0.00285 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): 1464 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3e+004 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2063.1 mg/L Wat Sol (Exper. database match) = 30000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.532E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -7.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5494 Biowin2 (Non-Linear Model) : 0.2390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4510 (weeks-months) Biowin4 (Primary Survey Model) : 3.5609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2728 Biowin6 (MITI Non-Linear Model): 0.2071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5219 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): 0.38 Pa (0.00285 mm Hg) Log Koa (Koawin est ): 9.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-006 Octanol/air (Koa) model: 0.000316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000285 Mackay model : 0.000631 Octanol/air (Koa) model: 0.0247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2950 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.22 Log Koc: 1.718 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.021E-007 L/mol-sec Kb Half-Life at pH 8: 2.152E+005 years Kb Half-Life at pH 7: 2.152E+006 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.578 (BCF = 3.783) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 8.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.804E+005 hours (4.085E+004 days) Half-Life from Model Lake : 1.07E+007 hours (4.456E+005 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00894 2.68 1000 Water 30.1 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.21e+003 hr
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