Try beta.chemspider
- Double-bond stereo
2,2-Dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-3,7,11,15-hexadecatetraen-1-yl]oxirane
C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/CCC=C
InChI=1S/C23H38O/c1-7-8-12-19(2)13-9-10-14-20(3)15-11-16-21(4)17-18-22-23(5,6)24-22/h7,13-14,16,22H,1,8-12,15,17-18H2,2-6H3/b19-13+,20-14+,21-16+
KKPVZFWZUKNIDR-RVXWWGNGSA-N
CSID:8815563, http://www.chemspider.com/Chemical-Structure.8815563.html (accessed 20:21, May 15, 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) = 9.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.81 (Adapted Stein & Brown method) Melting Pt (deg C): 93.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-005 (Modified Grain method) Subcooled liquid VP: 6.75E-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): 6.624e-005 log Kow used: 9.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-002 atm-m3/mole Group Method: 8.68E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.587E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.47 (KowWin est) Log Kaw used: 0.197 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0589 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2479 (months ) Biowin4 (Primary Survey Model) : 3.2076 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2448 Biowin6 (MITI Non-Linear Model): 0.0411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3470 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): 0.009 Pa (6.75E-005 mm Hg) Log Koa (Koawin est ): 9.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000333 Octanol/air (Koa) model: 0.00046 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0119 Mackay model : 0.026 Octanol/air (Koa) model: 0.0355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.8337 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.771 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.199997 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.675 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.47E+005 Log Koc: 5.393 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 = 0.500 (BCF = 3.162) log Kow used: 9.47 (estimated) Volatilization from Water: Henry LC: 0.0385 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.883 hours Half-Life from Model Lake : 173 hours (7.208 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00174 0.17 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.67e+003 hr
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