3-(Dodecyloxy)propanoic acid
CCCCCCCCCCCCOCCC(=O)O
InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)
RPXVKMDHGQPNPI-UHFFFAOYSA-N
CSID:250400, http://www.chemspider.com/Chemical-Structure.250400.html (accessed 02:57, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.29 (Adapted Stein & Brown method) Melting Pt (deg C): 120.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-006 (Modified Grain method) Subcooled liquid VP: 7.94E-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): 1.858 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5219 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 : 1.92E-007 atm-m3/mole Group Method: 2.81E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.649E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -5.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4583 Biowin2 (Non-Linear Model) : 0.1675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2824 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1198 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7688 Biowin6 (MITI Non-Linear Model): 0.8450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7062 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): 0.0106 Pa (7.94E-005 mm Hg) Log Koa (Koawin est ): 10.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000283 Octanol/air (Koa) model: 0.00507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0101 Mackay model : 0.0222 Octanol/air (Koa) model: 0.289 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6287 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 186.7 Log Koc: 2.271 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: 5.21 (estimated) Volatilization from Water: Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.349E+004 hours (1396 days) Half-Life from Model Lake : 3.655E+005 hours (1.523E+004 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.397 7.63 1000 Water 16.6 208 1000 Soil 64.6 416 1000 Sediment 18.4 1.87e+003 0 Persistence Time: 441 hr
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