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- 2 of 2 defined stereocentres
(1R,2S)-2-(Carboxymethyl)cyclopentanecarboxylic acid
O=C(O)[C@@H]1CCC[C@H]1CC(O)=O
InChI=1S/C8H12O4/c9-7(10)4-5-2-1-3-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+/m0/s1
FTFUNXKKJAHXFN-NTSWFWBYSA-N
Date of deprecation: 11:20, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.34 (Adapted Stein & Brown method) Melting Pt (deg C): 121.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000263 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): 2.299e+004 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18151 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 : 7.41E-012 atm-m3/mole Group Method: 3.46E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.877E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -9.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8110 Biowin2 (Non-Linear Model) : 0.8641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5479 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3705 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6957 Biowin6 (MITI Non-Linear Model): 0.6691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9545 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): 0.0351 Pa (0.000263 mm Hg) Log Koa (Koawin est ): 10.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-005 Octanol/air (Koa) model: 0.00723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00308 Mackay model : 0.0068 Octanol/air (Koa) model: 0.366 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3339 E-12 cm3/molecule-sec Half-Life = 1.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00494 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.57 Log Koc: 1.855 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: 0.95 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.22E+009 hours (9.252E+007 days) Half-Life from Model Lake : 2.422E+010 hours (1.009E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.18e-005 30.8 1000 Water 31.4 208 1000 Soil 68.6 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 400 hr
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