Try beta.chemspider
7,7-Dimethyltricyclo[2.2.1.0~2,6~]heptane-1-carboxylic acid
CC1(C2CC3C1(C3C2)C(=O)O)C
InChI=1S/C10H14O2/c1-9(2)5-3-6-7(4-5)10(6,9)8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)
IRTLURZRAZUXNA-UHFFFAOYSA-N
CSID:120114, http://www.chemspider.com/Chemical-Structure.120114.html (accessed 23:09, Apr 26, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.13 (Adapted Stein & Brown method) Melting Pt (deg C): 74.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000703 (Modified Grain method) MP (exp database): 151.3 deg C BP (exp database): 263 deg C Subcooled liquid VP: 0.0136 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): 537.6 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 190 mg/L (15 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 403.84 mg/L Wat Sol (Exper. database match) = 190.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -4.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3732 Biowin2 (Non-Linear Model) : 0.1039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7722 (weeks ) Biowin4 (Primary Survey Model) : 3.6866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6116 Biowin6 (MITI Non-Linear Model): 0.4460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0736 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): 1.81 Pa (0.0136 mm Hg) Log Koa (Koawin est ): 7.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-006 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-005 Mackay model : 0.000132 Octanol/air (Koa) model: 0.000822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8922 E-12 cm3/molecule-sec Half-Life = 2.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.63 Log Koc: 1.810 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: 2.89 (estimated) Volatilization from Water: Henry LC: 4.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1668 hours (69.48 days) Half-Life from Model Lake : 1.83E+004 hours (762.5 days) Removal In Wastewater Treatment: Total removal: 4.88 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.33 66 1000 Water 22.8 360 1000 Soil 74.5 720 1000 Sediment 0.311 3.24e+003 0 Persistence Time: 536 hr
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