Try beta.chemspider
2,6-Dimethyl-10-(3a,6,6,9a-tetramethyl-2,7-dioxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene)-2,4,6,8-undecatetraenoic acid
CC(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(=O)C3(C)C)C)C)C)C=CC=C(C)C(=O)O
InChI=1S/C30H40O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-24H,14-18H2,1-7H3,(H,33,34)
IIPLLKSCMYHUOP-UHFFFAOYSA-N
CSID:5097, http://www.chemspider.com/Chemical-Structure.5097.html (accessed 07:38, Jun 8, 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) = 7.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.18 (Adapted Stein & Brown method) Melting Pt (deg C): 249.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-013 (Modified Grain method) Subcooled liquid VP: 2.73E-010 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): 0.001634 log Kow used: 7.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.738E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.33 (KowWin est) Log Kaw used: -10.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0609 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8556 (months ) Biowin4 (Primary Survey Model) : 3.0582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1128 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2829 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): 3.64E-008 Pa (2.73E-010 mm Hg) Log Koa (Koawin est ): 17.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.4 Octanol/air (Koa) model: 5.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.8431 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.654 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.667500 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.357 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.616E+004 Log Koc: 4.749 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 = 1.000 (BCF = 10) log Kow used: 7.33 (estimated) Volatilization from Water: Henry LC: 2.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.172E+008 hours (2.155E+007 days) Half-Life from Model Lake : 5.643E+009 hours (2.351E+008 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00439 0.513 1000 Water 1.44 1.44e+003 1000 Soil 32.2 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.83e+003 hr
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