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- 1 of 1 defined stereocentres
(2R)-2-Methyl-13-oxo-13-phenyltridecanoate
O=C(c1ccccc1)CCCCCCCCCC[C@H](C([O-])=O)C
InChI=1S/C20H30O3/c1-17(20(22)23)13-9-6-4-2-3-5-7-12-16-19(21)18-14-10-8-11-15-18/h8,10-11,14-15,17H,2-7,9,12-13,16H2,1H3,(H,22,23)/p-1/t17-/m1/s1
DJNKLTGXHWPZKA-QGZVFWFLSA-M
CSID:5969606, http://www.chemspider.com/Chemical-Structure.5969606.html (accessed 23:33, Apr 25, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.46 (Adapted Stein & Brown method) Melting Pt (deg C): 165.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.1078 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31201 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 : 1.65E-009 atm-m3/mole Group Method: 7.39E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.574E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -7.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.6167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8596 (weeks ) Biowin4 (Primary Survey Model) : 3.7565 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5486 Biowin6 (MITI Non-Linear Model): 0.5288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3865 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 13.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 6.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9008 E-12 cm3/molecule-sec Half-Life = 0.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3399 Log Koc: 3.531 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 = 1.750 (BCF = 56.23) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 7.39E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.414E+006 hours (5.891E+004 days) Half-Life from Model Lake : 1.542E+007 hours (6.427E+005 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.013 12.3 1000 Water 4.93 360 1000 Soil 45.9 720 1000 Sediment 49.2 3.24e+003 0 Persistence Time: 1.41e+003 hr
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