Try beta.chemspider
Dicyclohexyl(ethoxy)acetic acid
CCOC(C1CCCCC1)(C2CCCCC2)C(=O)O
InChI=1S/C16H28O3/c1-2-19-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3,(H,17,18)
XYFAHARHQXATDJ-UHFFFAOYSA-N
CSID:53027, http://www.chemspider.com/Chemical-Structure.53027.html (accessed 20:32, Apr 26, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.63 (Adapted Stein & Brown method) Melting Pt (deg C): 125.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-006 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 1.606 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.764E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -4.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1612 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7499 (weeks-months) Biowin4 (Primary Survey Model) : 3.6829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4359 Biowin6 (MITI Non-Linear Model): 0.2243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7434 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): 0.00599 Pa (4.49E-005 mm Hg) Log Koa (Koawin est ): 10.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000501 Octanol/air (Koa) model: 0.00284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0178 Mackay model : 0.0385 Octanol/air (Koa) model: 0.185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3691 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 321.7 Log Koc: 2.507 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 3.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2734 hours (113.9 days) Half-Life from Model Lake : 2.997E+004 hours (1249 days) Removal In Wastewater Treatment: Total removal: 83.56 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.156 6.21 1000 Water 9.5 900 1000 Soil 55.6 1.8e+003 1000 Sediment 34.7 8.1e+003 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight