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- Double-bond stereo
- 2 of 2 defined stereocentres
(2Z,6Z,8S)-3,8-Dimethyl-10-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-2,6-decadienoic acid
C[C@@H](CC[C@@H]1CC=CC(=O)O1)/C=C\CC/C(=C\C(=O)O)/C
InChI=1S/C17H24O4/c1-13(6-3-4-7-14(2)12-16(18)19)10-11-15-8-5-9-17(20)21-15/h3,5-6,9,12-13,15H,4,7-8,10-11H2,1-2H3,(H,18,19)/b6-3-,14-12-/t13-,15+/m1/s1
OHWFPMKLBOHSHY-WKTSBRCASA-N
CSID:9601220, http://www.chemspider.com/Chemical-Structure.9601220.html (accessed 02:02, May 10, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.02 (Adapted Stein & Brown method) Melting Pt (deg C): 159.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-008 (Modified Grain method) Subcooled liquid VP: 7.32E-007 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): 10.52 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.130E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -6.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8552 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0579 (weeks ) Biowin4 (Primary Survey Model) : 4.0404 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5781 Biowin6 (MITI Non-Linear Model): 0.3947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5255 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): 9.76E-005 Pa (7.32E-007 mm Hg) Log Koa (Koawin est ): 10.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0307 Octanol/air (Koa) model: 0.0148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.526 Mackay model : 0.711 Octanol/air (Koa) model: 0.543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.2731 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.8731 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.143 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 731.4 Log Koc: 2.864 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: 4.11 (estimated) Volatilization from Water: Henry LC: 5.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.918E+005 hours (7991 days) Half-Life from Model Lake : 2.092E+006 hours (8.718E+004 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.0573 0.819 1000 Water 21.2 360 1000 Soil 75.3 720 1000 Sediment 3.43 3.24e+003 0 Persistence Time: 542 hr
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