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- Double-bond stereo
Methyl (2E)-3,7-dimethyl-2,6-octadienoate
CC(=CCC/C(=C/C(=O)OC)/C)C
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
ACOBBFVLNKYODD-CSKARUKUSA-N
CSID:4517852, http://www.chemspider.com/Chemical-Structure.4517852.html (accessed 23:09, Apr 25, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.97 (Adapted Stein & Brown method) Melting Pt (deg C): -16.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0743 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 21.24 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-004 atm-m3/mole Group Method: 1.04E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.389E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -1.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9366 (weeks ) Biowin4 (Primary Survey Model) : 3.8137 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6265 Biowin6 (MITI Non-Linear Model): 0.6690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5946 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.36 Pa (0.0702 mm Hg) Log Koa (Koawin est ): 5.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-007 Octanol/air (Koa) model: 5.9E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-005 Mackay model : 2.56E-005 Octanol/air (Koa) model: 4.72E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.2382 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 343.2 Log Koc: 2.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.368 (BCF = 233.3) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.978 hours Half-Life from Model Lake : 211.1 hours (8.798 days) Removal In Wastewater Treatment: Total removal: 32.16 percent Total biodegradation: 0.30 percent Total sludge adsorption: 28.28 percent Total to Air: 3.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0563 0.435 1000 Water 20.3 360 1000 Soil 77.1 720 1000 Sediment 2.48 3.24e+003 0 Persistence Time: 445 hr
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