Try beta.chemspider
- Double-bond stereo
2,2-Dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxirane
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)C
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
QYIMSPSDBYKPPY-BANQPHDMSA-N
CSID:4517951, http://www.chemspider.com/Chemical-Structure.4517951.html (accessed 03:45, 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) = 12.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.72 (Adapted Stein & Brown method) Melting Pt (deg C): 131.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-008 (Modified Grain method) Subcooled liquid VP: 7.85E-007 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): 2.824e-008 log Kow used: 12.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8954e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-001 atm-m3/mole Group Method: 1.94E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.338E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.73 (KowWin est) Log Kaw used: 1.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0131 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0354 (months ) Biowin4 (Primary Survey Model) : 3.0689 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0525 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4602 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): 0.000105 Pa (7.85E-007 mm Hg) Log Koa (Koawin est ): 11.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 0.0798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.696 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.0393 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.150 Min Ozone Reaction: OVERALL Ozone Rate Constant = 215.000000 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.676 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.32E+007 Log Koc: 7.121 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: 12.73 (estimated) Volatilization from Water: Henry LC: 0.404 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.111 hours Half-Life from Model Lake : 196.2 hours (8.177 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00107 0.105 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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