Try beta.chemspider
[3-Methyl-3-(4,8,12-trimethyltridecyl)-2-oxiranyl]methanol
CC(C)CCCC(C)CCCC(C)CCCC1(C(O1)CO)C
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h16-19,21H,6-15H2,1-5H3
DSWPRMYGLZQURA-UHFFFAOYSA-N
CSID:9165806, http://www.chemspider.com/Chemical-Structure.9165806.html (accessed 22:49, Apr 25, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.11 (Adapted Stein & Brown method) Melting Pt (deg C): 110.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-007 (Modified Grain method) Subcooled liquid VP: 2.05E-006 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): 0.04093 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-007 atm-m3/mole Group Method: 9.30E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.974E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -4.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2262 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4477 (weeks-months) Biowin4 (Primary Survey Model) : 3.3631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3692 Biowin6 (MITI Non-Linear Model): 0.2248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2187 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): 0.000273 Pa (2.05E-006 mm Hg) Log Koa (Koawin est ): 11.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.0693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.284 Mackay model : 0.468 Octanol/air (Koa) model: 0.847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9064 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2258 Log Koc: 3.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.423E-002 L/mol-sec Ka Half-Life at pH 7: 4.050 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.132 (BCF = 1355) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 7.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1437 hours (59.89 days) Half-Life from Model Lake : 1.583E+004 hours (659.5 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.104 8.58 1000 Water 2.15 900 1000 Soil 30.7 1.8e+003 1000 Sediment 67 8.1e+003 0 Persistence Time: 3.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight