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5,5,6-Trimethyl-2-{3-methyl-3-[(2-methyl-2-propanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]hept-2-yl methacrylate
CC1C2CC(C1(C)C)CC2(C#CC(C)(C)OOC(C)(C)C)OC(=O)C(=C)C
InChI=1S/C23H36O4/c1-15(2)19(24)25-23(12-11-21(7,8)27-26-20(4,5)6)14-17-13-18(23)16(3)22(17,9)10/h16-18H,1,13-14H2,2-10H3
OBEDIMGIHQHZOK-UHFFFAOYSA-N
CSID:3073210, http://www.chemspider.com/Chemical-Structure.3073210.html (accessed 00:27, May 1, 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) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.37 (Adapted Stein & Brown method) Melting Pt (deg C): 153.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 2.1E-005 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): 0.001472 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.467E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -3.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0067 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6588 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2990 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3139 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): 0.0028 Pa (2.1E-005 mm Hg) Log Koa (Koawin est ): 11.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00107 Octanol/air (Koa) model: 0.0347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0373 Mackay model : 0.0789 Octanol/air (Koa) model: 0.735 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7832 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.432 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.576E+005 Log Koc: 5.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.539E-003 L/mol-sec Kb Half-Life at pH 8: 8.650 years Kb Half-Life at pH 7: 86.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.032 (BCF = 1.077e+004) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 6.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 178.4 hours (7.433 days) Half-Life from Model Lake : 2109 hours (87.87 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0172 4.05 1000 Water 0.777 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.06e+004 hr
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