- Double-bond stereo
Isopropyl 2-[(3E)-8-ethoxy-4,8-dimethyl-3-nonen-1-yl]-2-methylcyclopropanecarboxylate
CCOC(C)(C)CCC/C(=C/CCC1(CC1C(=O)OC(C)C)C)/C
InChI=1S/C21H38O3/c1-8-23-20(5,6)13-9-11-17(4)12-10-14-21(7)15-18(21)19(22)24-16(2)3/h12,16,18H,8-11,13-15H2,1-7H3/b17-12+
RCWBLSLJRSQCPG-SFQUDFHCSA-N
CSID:4956447, http://www.chemspider.com/Chemical-Structure.4956447.html (accessed 08:54, Mar 28, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.55 (Adapted Stein & Brown method) Melting Pt (deg C): 109.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 0.004105 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-004 atm-m3/mole Group Method: 6.29E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.313E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -2.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0453 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1584 (months ) Biowin4 (Primary Survey Model) : 3.2717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4725 Biowin6 (MITI Non-Linear Model): 0.2040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6388 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): 0.011 Pa (8.26E-005 mm Hg) Log Koa (Koawin est ): 9.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000272 Octanol/air (Koa) model: 0.00108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00974 Mackay model : 0.0213 Octanol/air (Koa) model: 0.0796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9583 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.200 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): 0.0155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8893 Log Koc: 3.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec Kb Half-Life at pH 8: 2.434 years Kb Half-Life at pH 7: 24.338 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.727 (BCF = 533.6) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 6.29E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 173.1 hours (7.214 days) Half-Life from Model Lake : 2043 hours (85.13 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00523 0.505 1000 Water 1.48 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.61e+003 hr
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