- Double-bond stereo
3,7-Dimethyl-6-octen-1-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)OCCC(C)CCC=C(C)C
InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-
UCFQYMKLDPWFHZ-NSIKDUERSA-N
CSID:4519235, http://www.chemspider.com/Chemical-Structure.4519235.html (accessed 05:07, Apr 16, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.43 (Adapted Stein & Brown method) Melting Pt (deg C): 14.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0036 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2633 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-003 atm-m3/mole Group Method: 1.69E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.288E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -0.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8082 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8126 (weeks ) Biowin4 (Primary Survey Model) : 3.7328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5081 Biowin6 (MITI Non-Linear Model): 0.4657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4011 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): 0.48 Pa (0.0036 mm Hg) Log Koa (Koawin est ): 6.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E-006 Octanol/air (Koa) model: 1.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000226 Mackay model : 0.0005 Octanol/air (Koa) model: 0.000121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.7743 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.012 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 Fraction sorbed to airborne particulates (phi): 0.000363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3561 Log Koc: 3.552 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.824 (BCF = 6667) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 0.00169 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.11 hours Half-Life from Model Lake : 152.5 hours (6.353 days) Removal In Wastewater Treatment: Total removal: 91.90 percent Total biodegradation: 0.74 percent Total sludge adsorption: 89.48 percent Total to Air: 1.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0341 0.43 1000 Water 7.61 360 1000 Soil 45.8 720 1000 Sediment 46.5 3.24e+003 0 Persistence Time: 755 hr
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