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2,6-Dimethyl-7-octen-2-yl acetate
CC(CCCC(C)(C)OC(=O)C)C=C
InChI=1S/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,10H,1,7-9H2,2-5H3
BEARMGATPGLSKG-UHFFFAOYSA-N
CSID:93738, http://www.chemspider.com/Chemical-Structure.93738.html (accessed 22:13, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.93 (Adapted Stein & Brown method) Melting Pt (deg C): -3.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.77 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.897E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -1.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6434 Biowin2 (Non-Linear Model) : 0.9275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months) Biowin4 (Primary Survey Model) : 3.6371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6513 Biowin6 (MITI Non-Linear Model): 0.7306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0470 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): 18.9 Pa (0.142 mm Hg) Log Koa (Koawin est ): 5.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-007 Octanol/air (Koa) model: 1.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-006 Mackay model : 1.27E-005 Octanol/air (Koa) model: 8.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4693 E-12 cm3/molecule-sec Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.835 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 503.7 Log Koc: 2.702 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec Kb Half-Life at pH 8: 174.013 days Kb Half-Life at pH 7: 4.764 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.743 (BCF = 553.9) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 0.00167 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.931 hours Half-Life from Model Lake : 139.1 hours (5.798 days) Removal In Wastewater Treatment: Total removal: 67.80 percent Total biodegradation: 0.39 percent Total sludge adsorption: 47.49 percent Total to Air: 19.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.424 5.75 1000 Water 8.74 900 1000 Soil 84.7 1.8e+003 1000 Sediment 6.12 8.1e+003 0 Persistence Time: 961 hr
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