- Double-bond stereo
(2E)-3,7-Dimethyl-2,6-octadien-1-yl 2,3-dimethyl-2-butenoate
CC(=CCC/C(=C/COC(=O)C(=C(C)C)C)/C)C
InChI=1S/C16H26O2/c1-12(2)8-7-9-14(5)10-11-18-16(17)15(6)13(3)4/h8,10H,7,9,11H2,1-6H3/b14-10+
GLMOJOJHHPDUHX-GXDHUFHOSA-N
CSID:4941008, http://www.chemspider.com/Chemical-Structure.4941008.html (accessed 00:18, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.59 (Adapted Stein & Brown method) Melting Pt (deg C): 17.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00124 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.09117 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-003 atm-m3/mole Group Method: 1.31E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.481E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -0.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8025 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7861 (weeks ) Biowin4 (Primary Survey Model) : 3.7155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4741 Biowin6 (MITI Non-Linear Model): 0.3112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4614 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): 0.165 Pa (0.00124 mm Hg) Log Koa (Koawin est ): 7.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E-005 Octanol/air (Koa) model: 2.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000655 Mackay model : 0.00145 Octanol/air (Koa) model: 0.000214 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.9081 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.310 Min Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5619 Log Koc: 3.750 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.180 (BCF = 1.512e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 0.00131 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.322 hours Half-Life from Model Lake : 158 hours (6.584 days) Removal In Wastewater Treatment: Total removal: 93.25 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.00 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00983 0.175 1000 Water 5.45 360 1000 Soil 35.7 720 1000 Sediment 58.8 3.24e+003 0 Persistence Time: 970 hr
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