Try beta.chemspider
10,10-Dimethylundecanoic acid
OC(=O)CCCCCCCCC(C)(C)C
InChI=1S/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)
VYDBDDDTZMNNMM-UHFFFAOYSA-N
CSID:11271471, http://www.chemspider.com/Chemical-Structure.11271471.html (accessed 22:55, Jun 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.83 (Adapted Stein & Brown method) Melting Pt (deg C): 86.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000313 (Modified Grain method) Subcooled liquid VP: 0.00122 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): 2.339 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-005 atm-m3/mole Group Method: 1.58E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.774E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -3.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5343 Biowin2 (Non-Linear Model) : 0.2469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8780 (weeks ) Biowin4 (Primary Survey Model) : 3.7706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7198 Biowin6 (MITI Non-Linear Model): 0.7966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6578 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): 0.163 Pa (0.00122 mm Hg) Log Koa (Koawin est ): 8.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-005 Octanol/air (Koa) model: 0.000116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000666 Mackay model : 0.00147 Octanol/air (Koa) model: 0.00921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7748 E-12 cm3/molecule-sec Half-Life = 0.908 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 354.7 Log Koc: 2.550 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: 5.38 (estimated) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 55.75 hours (2.323 days) Half-Life from Model Lake : 730.9 hours (30.45 days) Removal In Wastewater Treatment: Total removal: 86.59 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.78 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.19 21.8 1000 Water 13.6 360 1000 Soil 51.1 720 1000 Sediment 34.1 3.24e+003 0 Persistence Time: 681 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight