2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylic acid
CC(=CC1C(C1(C)C)C(=O)O)C
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)
XLOPRKKSAJMMEW-UHFFFAOYSA-N
CSID:2642, http://www.chemspider.com/Chemical-Structure.2642.html (accessed 06:24, Jun 9, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.00 (Adapted Stein & Brown method) Melting Pt (deg C): 61.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00925 (Modified Grain method) MP (exp database): 41 deg C Subcooled liquid VP: 0.0129 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): 164 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1016.8 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 : 2.42E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -4.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5562 Biowin2 (Non-Linear Model) : 0.3869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9799 (weeks ) Biowin4 (Primary Survey Model) : 3.8371 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4931 Biowin6 (MITI Non-Linear Model): 0.2788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3757 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): 1.72 Pa (0.0129 mm Hg) Log Koa (Koawin est ): 7.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-006 Octanol/air (Koa) model: 7.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-005 Mackay model : 0.00014 Octanol/air (Koa) model: 0.000614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.1293 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.456 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.41 Log Koc: 1.728 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: 3.49 (estimated) Volatilization from Water: Henry LC: 2.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 315.1 hours (13.13 days) Half-Life from Model Lake : 3547 hours (147.8 days) Removal In Wastewater Treatment: Total removal: 12.92 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0547 0.524 1000 Water 24.6 360 1000 Soil 74.3 720 1000 Sediment 1.07 3.24e+003 0 Persistence Time: 462 hr
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