Try beta.chemspider
Nonyl decanoate
CCCCCCCCCC(=O)OCCCCCCCCC
InChI=1S/C19H38O2/c1-3-5-7-9-11-13-15-17-19(20)21-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
JZHKSJXMXQZMCR-UHFFFAOYSA-N
CSID:2284295, http://www.chemspider.com/Chemical-Structure.2284295.html (accessed 22:08, Apr 23, 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) = 8.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.99 (Adapted Stein & Brown method) Melting Pt (deg C): 81.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00014 (Modified Grain method) MP (exp database): 20.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001172 log Kow used: 8.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-002 atm-m3/mole Group Method: 2.81E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.692E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.23 (KowWin est) Log Kaw used: -0.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9965 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2764 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9593 Biowin6 (MITI Non-Linear Model): 0.9632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6292 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 8.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 6.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.00498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7830 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+004 Log Koc: 4.795 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec Kb Half-Life at pH 8: 2.040 years Kb Half-Life at pH 7: 20.398 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.624 (BCF = 42.07) log Kow used: 8.23 (estimated) Volatilization from Water: Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.799 hours Half-Life from Model Lake : 164.5 hours (6.854 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.723 11.8 1000 Water 5.7 208 1000 Soil 29.8 416 1000 Sediment 63.7 1.87e+003 0 Persistence Time: 671 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight