- 2 of 2 defined stereocentres
(1R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione
C[C@@]12CC[C@@H](C1(C)C)C(=O)C2=O
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
VNQXSTWCDUXYEZ-LDWIPMOCSA-N
CSID:10505800, http://www.chemspider.com/Chemical-Structure.10505800.html (accessed 12:12, Jun 2, 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) = 0.75 Log Kow (Exper. database match) = 1.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.96 (Adapted Stein & Brown method) Melting Pt (deg C): 62.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000485 (Modified Grain method) MP (exp database): 198-200 deg C Subcooled liquid VP: 0.0322 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): 3225 log Kow used: 1.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 398.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.289E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (exp database) Log Kaw used: -5.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3006 Biowin2 (Non-Linear Model) : 0.0574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4076 (weeks-months) Biowin4 (Primary Survey Model) : 3.3010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4060 Biowin6 (MITI Non-Linear Model): 0.2548 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2717 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): 4.29 Pa (0.0322 mm Hg) Log Koa (Koawin est ): 6.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E-007 Octanol/air (Koa) model: 9.46E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.52E-005 Mackay model : 5.59E-005 Octanol/air (Koa) model: 7.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5015 E-12 cm3/molecule-sec Half-Life = 1.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.110 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.6 Log Koc: 1.100 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 = 0.470 (BCF = 2.954) log Kow used: 1.52 (expkow database) Volatilization from Water: Henry LC: 2.1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3596 hours (149.8 days) Half-Life from Model Lake : 3.933E+004 hours (1639 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.03 34.2 1000 Water 37.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0961 8.1e+003 0 Persistence Time: 825 hr
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