- Double-bond stereo
- 1 of 2 defined stereocentres
2-Hydroxypropyl (9Z,12R)-12-hydroxy-9-octadecenoate
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC(C)O)O
InChI=1S/C21H40O4/c1-3-4-5-12-15-20(23)16-13-10-8-6-7-9-11-14-17-21(24)25-18-19(2)22/h10,13,19-20,22-23H,3-9,11-12,14-18H2,1-2H3/b13-10-/t19?,20-/m1/s1
JZSMZIOJUHECHW-GTJZZHROSA-N
CSID:4510405, http://www.chemspider.com/Chemical-Structure.4510405.html (accessed 15:24, Apr 19, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.19 (Adapted Stein & Brown method) Melting Pt (deg C): 163.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-010 (Modified Grain method) Subcooled liquid VP: 4.22E-009 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): 0.02231 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-008 atm-m3/mole Group Method: 5.35E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.386E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -5.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1779 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1697 (weeks ) Biowin4 (Primary Survey Model) : 4.0903 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9211 Biowin6 (MITI Non-Linear Model): 0.9306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6817 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): 5.63E-007 Pa (4.22E-009 mm Hg) Log Koa (Koawin est ): 12.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33 Octanol/air (Koa) model: 0.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9970 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.5970 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.263 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 486.6 Log Koc: 2.687 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.672 (BCF = 470.3) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 3.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.271E+004 hours (1363 days) Half-Life from Model Lake : 3.57E+005 hours (1.487E+004 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0495 1.19 1000 Water 5.7 360 1000 Soil 33.3 720 1000 Sediment 60.9 3.24e+003 0 Persistence Time: 1.08e+003 hr
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