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2,3,3-Trimethyl-1-cyclopentene-1-carboxylic acid
CC1=C(CCC1(C)C)C(=O)O
InChI=1S/C9H14O2/c1-6-7(8(10)11)4-5-9(6,2)3/h4-5H2,1-3H3,(H,10,11)
CVPXQMUHAZMTEO-UHFFFAOYSA-N
CSID:279792, http://www.chemspider.com/Chemical-Structure.279792.html (accessed 22:00, Apr 23, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.72 (Adapted Stein & Brown method) Melting Pt (deg C): 62.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00157 (Modified Grain method) MP (exp database): 135 deg C BP (exp database): 255.5 deg C Subcooled liquid VP: 0.02 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): 335 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 933.1 mg/L Wat Sol (Exper. database match) = 200.00 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 : 1.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.509E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -4.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5629 Biowin2 (Non-Linear Model) : 0.4351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0109 (weeks ) Biowin4 (Primary Survey Model) : 3.8574 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5428 Biowin6 (MITI Non-Linear Model): 0.5346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2099 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): 2.67 Pa (0.02 mm Hg) Log Koa (Koawin est ): 7.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-006 Octanol/air (Koa) model: 8.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.06E-005 Mackay model : 9E-005 Octanol/air (Koa) model: 0.000662 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1302 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.91 Log Koc: 1.504 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: 3.20 (estimated) Volatilization from Water: Henry LC: 1.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 633.5 hours (26.4 days) Half-Life from Model Lake : 7015 hours (292.3 days) Removal In Wastewater Treatment: Total removal: 7.86 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.65 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.235 2.33 1000 Water 25 360 1000 Soil 74.1 720 1000 Sediment 0.612 3.24e+003 0 Persistence Time: 461 hr
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