- 1 of 1 defined stereocentres
(1S)-2,2-Dimethylcyclopropanecarboxylic acid
O=C(O)[C@H]1CC1(C)C
InChI=1S/C6H10O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1
BFNMOMYTTGHNGJ-SCSAIBSYSA-N
CSID:8368061, http://www.chemspider.com/Chemical-Structure.8368061.html (accessed 13:35, Oct 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, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.91 (Adapted Stein & Brown method) Melting Pt (deg C): 20.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.465 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8306 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25598 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 : 7.50E-007 atm-m3/mole Group Method: 2.50E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.409E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -4.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5820 Biowin2 (Non-Linear Model) : 0.5763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0994 (weeks ) Biowin4 (Primary Survey Model) : 3.9152 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6543 Biowin6 (MITI Non-Linear Model): 0.7130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4489 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): 56.5 Pa (0.424 mm Hg) Log Koa (Koawin est ): 6.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E-008 Octanol/air (Koa) model: 4.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.92E-006 Mackay model : 4.25E-006 Octanol/air (Koa) model: 3.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9268 E-12 cm3/molecule-sec Half-Life = 11.540 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.673 Log Koc: 0.754 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: 1.75 (estimated) Volatilization from Water: Henry LC: 2.5E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2503 hours (104.3 days) Half-Life from Model Lake : 2.74E+004 hours (1142 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.78 277 1000 Water 29.3 360 1000 Soil 67.8 720 1000 Sediment 0.082 3.24e+003 0 Persistence Time: 538 hr
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