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6-Hydroxy-6'-isopropenyl-3'-methyl-4-pentyl-1,1'-bi(cyclohexane)-2',3,6-triene-2,5-dione
CCCCCC1=CC(=O)C(=C(C1=O)O)C2C=C(CCC2C(=C)C)C
InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3
WDXXEUARVHTWQF-UHFFFAOYSA-N
CSID:19981293, http://www.chemspider.com/Chemical-Structure.19981293.html (accessed 18:55, May 16, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.35 (Adapted Stein & Brown method) Melting Pt (deg C): 189.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-011 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.03201 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00067568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.834E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -5.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8720 Biowin2 (Non-Linear Model) : 0.5987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8867 (weeks ) Biowin4 (Primary Survey Model) : 3.7279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4196 Biowin6 (MITI Non-Linear Model): 0.1015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7226 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.99E-007 Pa (1.49E-009 mm Hg) Log Koa (Koawin est ): 11.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.1 Octanol/air (Koa) model: 0.221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.0064 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 46.475002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 35.508 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 446.9 Log Koc: 2.650 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 = 4.183 (BCF = 1.525e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 5.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.787E+004 hours (744.4 days) Half-Life from Model Lake : 1.95E+005 hours (8127 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.0184 0.421 1000 Water 5.7 360 1000 Soil 32.7 720 1000 Sediment 61.5 3.24e+003 0 Persistence Time: 1.07e+003 hr
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