- 7 of 7 defined stereocentres
(1alpha,4aalpha,4bbeta,10beta)-1,4a-Dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1
UJFQJDAESQJXTG-UFUZVNNQSA-N
CSID:391664, http://www.chemspider.com/Chemical-Structure.391664.html (accessed 06:38, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.83 (Adapted Stein & Brown method) Melting Pt (deg C): 191.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-009 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 2.416 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-011 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: 4.58 (KowWin est) Log Kaw used: -9.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1829 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5574 (weeks-months) Biowin4 (Primary Survey Model) : 3.6789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4894 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7815 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): 4.69E-005 Pa (3.52E-007 mm Hg) Log Koa (Koawin est ): 13.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0639 Octanol/air (Koa) model: 13.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.836 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3875 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.447E+004 Log Koc: 4.809 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: 4.58 (estimated) Volatilization from Water: Henry LC: 1.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.392E+007 hours (2.663E+006 days) Half-Life from Model Lake : 6.973E+008 hours (2.906E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000475 3.18 1000 Water 9.8 900 1000 Soil 81.4 1.8e+003 1000 Sediment 8.82 8.1e+003 0 Persistence Time: 2.01e+003 hr
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