- Double-bond stereo
(2E)-2-Dodecenoic acid
CCCCCCCCC/C=C/C(=O)O
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
PAWGRNGPMLVJQH-ZHACJKMWSA-N
CSID:4445856, http://www.chemspider.com/Chemical-Structure.4445856.html (accessed 09:55, Mar 28, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.13 (Adapted Stein & Brown method) Melting Pt (deg C): 88.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000969 (Modified Grain method) MP (exp database): 17.1 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.123 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6192 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 : 4.37E-006 atm-m3/mole Group Method: 2.18E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.772E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -3.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8343 Biowin2 (Non-Linear Model) : 0.9358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4239 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7115 Biowin6 (MITI Non-Linear Model): 0.8097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6864 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): 0.129 Pa (0.000969 mm Hg) Log Koa (Koawin est ): 8.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-005 Octanol/air (Koa) model: 8.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000838 Mackay model : 0.00185 Octanol/air (Koa) model: 0.00658 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2032 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.8632 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 296.5 Log Koc: 2.472 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 = 0.500 (BCF = 3.162) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 379.6 hours (15.82 days) Half-Life from Model Lake : 4260 hours (177.5 days) Removal In Wastewater Treatment: Total removal: 69.55 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.89 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.973 7.03 1000 Water 23.8 208 1000 Soil 64.8 416 1000 Sediment 10.5 1.87e+003 0 Persistence Time: 312 hr
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