- 1 of 1 defined stereocentres
(1S)-3-Cyclohexene-1-carboxylic acid
C1C[C@@H](CC=C1)C(=O)O
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)/t6-/m1/s1
VUSWCWPCANWBFG-ZCFIWIBFSA-N
CSID:5472012, http://www.chemspider.com/Chemical-Structure.5472012.html (accessed 18:04, Dec 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, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.46 (Adapted Stein & Brown method) Melting Pt (deg C): 44.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0618 (Mean VP of Antoine & Grain methods) MP (exp database): 17 deg C BP (exp database): 234.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3505 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19084 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 : 8.76E-007 atm-m3/mole Group Method: 7.73E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.927E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -4.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7602 Biowin2 (Non-Linear Model) : 0.8653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0513 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6020 Biowin6 (MITI Non-Linear Model): 0.6582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5552 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): 7.83 Pa (0.0587 mm Hg) Log Koa (Koawin est ): 6.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-007 Octanol/air (Koa) model: 9.46E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-005 Mackay model : 3.07E-005 Octanol/air (Koa) model: 7.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8320 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.043 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.49 Log Koc: 1.161 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: 2.14 (estimated) Volatilization from Water: Henry LC: 7.73E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8509 hours (354.5 days) Half-Life from Model Lake : 9.291E+004 hours (3871 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.171 1.03 1000 Water 30.6 208 1000 Soil 69.1 416 1000 Sediment 0.114 1.87e+003 0 Persistence Time: 274 hr
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