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- Double-bond stereo
(2E)-6-Hydroxy-2,6-dimethyl-2,7-octadienoic acid
C/C(=C\CCC(C)(C=C)O)/C(=O)O
InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+
SSKWMOQUUQAJGV-SOFGYWHQSA-N
CSID:4896140, http://www.chemspider.com/Chemical-Structure.4896140.html (accessed 22:01, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.63 (Adapted Stein & Brown method) Melting Pt (deg C): 88.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method) Subcooled liquid VP: 8.26E-005 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): 6219 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5174.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.991E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -8.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5486 Biowin2 (Non-Linear Model) : 0.3346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9445 (weeks ) Biowin4 (Primary Survey Model) : 3.8141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5372 Biowin6 (MITI Non-Linear Model): 0.4384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2874 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): 0.011 Pa (8.26E-005 mm Hg) Log Koa (Koawin est ): 10.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000272 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00974 Mackay model : 0.0213 Octanol/air (Koa) model: 0.454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5421 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.020 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.0155 (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: 2.14 (estimated) Volatilization from Water: Henry LC: 7.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.971E+006 hours (4.155E+005 days) Half-Life from Model Lake : 1.088E+008 hours (4.532E+006 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00151 1.91 1000 Water 21.4 360 1000 Soil 78.5 720 1000 Sediment 0.089 3.24e+003 0 Persistence Time: 721 hr
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