3-(Carboxymethyl)-2,2-dimethylcyclobutanecarboxylic acid
CC1(C(CC1C(=O)O)CC(=O)O)C
InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
LEVONNIFUFSRKZ-UHFFFAOYSA-N
CSID:9726, http://www.chemspider.com/Chemical-Structure.9726.html (accessed 03:46, Sep 22, 2023)
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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.44 (Adapted Stein & Brown method) Melting Pt (deg C): 120.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-005 (Modified Grain method) Subcooled liquid VP: 0.000248 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): 9311 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5428.7 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 : 9.83E-012 atm-m3/mole Group Method: 5.87E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.263E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -9.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6203 Biowin2 (Non-Linear Model) : 0.4819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3048 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1968 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6830 Biowin6 (MITI Non-Linear Model): 0.5657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7011 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): 0.0331 Pa (0.000248 mm Hg) Log Koa (Koawin est ): 10.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E-005 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00327 Mackay model : 0.00721 Octanol/air (Koa) model: 0.511 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2590 E-12 cm3/molecule-sec Half-Life = 2.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00524 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.49 Log Koc: 1.984 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: 1.33 (estimated) Volatilization from Water: Henry LC: 5.87E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.361E+009 hours (5.671E+007 days) Half-Life from Model Lake : 1.485E+010 hours (6.187E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.95e-005 60.3 1000 Water 28.6 208 1000 Soil 71.3 416 1000 Sediment 0.0589 1.87e+003 0 Persistence Time: 412 hr
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