Try beta.chemspider
(2-Hexylcyclopropyl)acetic acid
CCCCCCC1CC1CC(=O)O
InChI=1S/C11H20O2/c1-2-3-4-5-6-9-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
DSMAUFFXECFFMC-UHFFFAOYSA-N
CSID:473227, http://www.chemspider.com/Chemical-Structure.473227.html (accessed 06:09, Apr 30, 2024)
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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.43 (Adapted Stein & Brown method) Melting Pt (deg C): 76.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000949 (Modified Grain method) Subcooled liquid VP: 0.00291 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): 30.74 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.105 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 : 3.09E-006 atm-m3/mole Group Method: 1.09E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.486E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -3.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8409 Biowin2 (Non-Linear Model) : 0.9468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4549 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2365 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6866 Biowin6 (MITI Non-Linear Model): 0.7139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7404 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): 0.388 Pa (0.00291 mm Hg) Log Koa (Koawin est ): 8.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-006 Octanol/air (Koa) model: 3.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000279 Mackay model : 0.000618 Octanol/air (Koa) model: 0.00275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5226 E-12 cm3/molecule-sec Half-Life = 1.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.3 Log Koc: 2.188 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: 4.25 (estimated) Volatilization from Water: Henry LC: 1.09E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 730.6 hours (30.44 days) Half-Life from Model Lake : 8083 hours (336.8 days) Removal In Wastewater Treatment: Total removal: 42.61 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.15 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3 30.1 1000 Water 25 208 1000 Soil 68.5 416 1000 Sediment 3.47 1.87e+003 0 Persistence Time: 310 hr
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