- 1 of 1 defined stereocentres
(3R)-3-Hydroxy-12-methyltridecanoic acid
O=C(O)C[C@H](O)CCCCCCCCC(C)C
InChI=1S/C14H28O3/c1-12(2)9-7-5-3-4-6-8-10-13(15)11-14(16)17/h12-13,15H,3-11H2,1-2H3,(H,16,17)/t13-/m1/s1
YSTVTLZLNSFGKB-CYBMUJFWSA-N
CSID:8235947, http://www.chemspider.com/Chemical-Structure.8235947.html (accessed 21:14, Mar 23, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.34 (Adapted Stein & Brown method) Melting Pt (deg C): 120.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-007 (Modified Grain method) Subcooled liquid VP: 2.46E-006 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): 37.98 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.009 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 : 6.00E-010 atm-m3/mole Group Method: 4.25E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.371E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -7.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8626 Biowin2 (Non-Linear Model) : 0.7857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1837 (weeks ) Biowin4 (Primary Survey Model) : 4.0102 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6716 Biowin6 (MITI Non-Linear Model): 0.7882 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8987 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 11.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 0.234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8194 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.42 Log Koc: 1.617 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: 4.37 (estimated) Volatilization from Water: Henry LC: 4.25E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.154E+006 hours (8.973E+004 days) Half-Life from Model Lake : 2.349E+007 hours (9.789E+005 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00959 9.94 1000 Water 15.1 360 1000 Soil 80.5 720 1000 Sediment 4.35 3.24e+003 0 Persistence Time: 809 hr
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