- Double-bond stereo
- 3 of 3 defined stereocentres
(3E,5S,6Z,8R,12S)-5,8-Dihydroxy-12-methyloxacyclododeca-3,6-dien-2-one
C[C@H]1CCC[C@H](/C=C\[C@@H](/C=C/C(=O)O1)O)O
InChI=1S/C12H18O4/c1-9-3-2-4-10(13)5-6-11(14)7-8-12(15)16-9/h5-11,13-14H,2-4H2,1H3/b6-5-,8-7+/t9-,10+,11-/m0/s1
HUZUQWCSNJQLCI-SQQMHITHSA-N
CSID:9783037, http://www.chemspider.com/Chemical-Structure.9783037.html (accessed 05:17, Apr 20, 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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.77 (Adapted Stein & Brown method) Melting Pt (deg C): 110.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method) Subcooled liquid VP: 9.12E-008 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): 5.671e+004 log Kow used: -0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0576e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.930E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -7.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1315 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1593 (weeks ) Biowin4 (Primary Survey Model) : 4.0091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8267 Biowin6 (MITI Non-Linear Model): 0.7115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6581 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): 1.22E-005 Pa (9.12E-008 mm Hg) Log Koa (Koawin est ): 7.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.247 Octanol/air (Koa) model: 5.64E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.000451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3260 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.301 Hrs Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.29 (estimated) Volatilization from Water: Henry LC: 5.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.613E+006 hours (6.721E+004 days) Half-Life from Model Lake : 1.76E+007 hours (7.332E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0622 0.889 1000 Water 43 360 1000 Soil 56.8 720 1000 Sediment 0.0791 3.24e+003 0 Persistence Time: 435 hr
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