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(2,3,3-Trimethyl-1-cyclopenten-1-yl)acetic acid
C\C1=C(/CC(O)=O)CCC1(C)C
InChI=1S/C10H16O2/c1-7-8(6-9(11)12)4-5-10(7,2)3/h4-6H2,1-3H3,(H,11,12)
RYUSIXWROTZULH-UHFFFAOYSA-N
Date of deprecation: 11:56, May 12, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.31 (Adapted Stein & Brown method) Melting Pt (deg C): 72.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00253 (Modified Grain method) Subcooled liquid VP: 0.00717 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): 110 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1537.7 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 : 2.86E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.091E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -3.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.622 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) : 0.5505 Biowin6 (MITI Non-Linear Model): 0.5407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2359 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): 0.956 Pa (0.00717 mm Hg) Log Koa (Koawin est ): 7.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E-006 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000113 Mackay model : 0.000251 Octanol/air (Koa) model: 0.000822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.3307 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.65 Log Koc: 1.761 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: 3.69 (estimated) Volatilization from Water: Henry LC: 2.86E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 266.9 hours (11.12 days) Half-Life from Model Lake : 3020 hours (125.8 days) Removal In Wastewater Treatment: Total removal: 18.25 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.89 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0475 0.457 1000 Water 24.3 360 1000 Soil 74.1 720 1000 Sediment 1.6 3.24e+003 0 Persistence Time: 465 hr
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