- Double-bond stereo
- 1 of 1 defined stereocentres
(5E,9E)-12-[(2R)-3,3-Dimethyl-2-oxiranyl]-6,10-dimethyl-5,9-dodecadien-2-one
C/C(=C\CCC(=O)C)/CC/C=C(\C)/CC[C@@H]1C(O1)(C)C
InChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+/t17-/m1/s1
VZUCBUQOWZRZJJ-VRJBOTSMSA-N
CSID:4950295, http://www.chemspider.com/Chemical-Structure.4950295.html (accessed 07:49, Mar 29, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.82 (Adapted Stein & Brown method) Melting Pt (deg C): 90.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.78E-005 (Modified Grain method) Subcooled liquid VP: 0.000421 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): 0.5265 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-006 atm-m3/mole Group Method: 1.17E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.805E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -3.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0905 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3406 (weeks-months) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.1436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4968 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): 0.0561 Pa (0.000421 mm Hg) Log Koa (Koawin est ): 8.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E-005 Octanol/air (Koa) model: 0.000238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00193 Mackay model : 0.00426 Octanol/air (Koa) model: 0.0187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.5086 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1152 Log Koc: 3.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec Ka Half-Life at pH 7: 55.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.350 (BCF = 2241) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 4.6E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 214.1 hours (8.92 days) Half-Life from Model Lake : 2475 hours (103.1 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.66 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00788 0.26 1000 Water 9.3 900 1000 Soil 53.8 1.8e+003 1000 Sediment 36.9 8.1e+003 0 Persistence Time: 1.61e+003 hr
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