- Double-bond stereo
2-{[(3E)-3,5-Dimethyl-3-hexen-2-yl]oxy}-2-methylpropyl cyclopropanecarboxylate
O=C(OCC(OC(C(=C/C(C)C)/C)C)(C)C)C1CC1
InChI=1S/C16H28O3/c1-11(2)9-12(3)13(4)19-16(5,6)10-18-15(17)14-7-8-14/h9,11,13-14H,7-8,10H2,1-6H3/b12-9+
ZYIJXTQXQNXPSH-FMIVXFBMSA-N
CSID:9452198, http://www.chemspider.com/Chemical-Structure.9452198.html (accessed 15:12, Apr 19, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.08 (Adapted Stein & Brown method) Melting Pt (deg C): 46.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00146 (Modified Grain method) Subcooled liquid VP: 0.00228 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): 1.224 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.213E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -2.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2627 Biowin2 (Non-Linear Model) : 0.1329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5255 (weeks-months) Biowin4 (Primary Survey Model) : 3.5263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3351 Biowin6 (MITI Non-Linear Model): 0.1460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6408 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): 0.304 Pa (0.00228 mm Hg) Log Koa (Koawin est ): 7.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-006 Octanol/air (Koa) model: 1.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000356 Mackay model : 0.000789 Octanol/air (Koa) model: 0.00135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.5690 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.193 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): 0.000573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 480.3 Log Koc: 2.682 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.971E-003 L/mol-sec Kb Half-Life at pH 8: 5.531 years Kb Half-Life at pH 7: 55.309 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.421 (BCF = 26.39) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.82E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 35.69 hours (1.487 days) Half-Life from Model Lake : 526.7 hours (21.94 days) Removal In Wastewater Treatment: Total removal: 74.43 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.45 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0207 0.504 1000 Water 11.7 900 1000 Soil 66.8 1.8e+003 1000 Sediment 21.5 8.1e+003 0 Persistence Time: 1.29e+003 hr
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