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2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-1-butanol
CC1=CCC(C1(C)C)CCC(C)CO
InChI=1S/C13H24O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,10,12,14H,5,7-9H2,1-4H3
CYVGAJHMMVDTDZ-UHFFFAOYSA-N
CSID:145551, http://www.chemspider.com/Chemical-Structure.145551.html (accessed 22:58, Apr 26, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.61 (Adapted Stein & Brown method) Melting Pt (deg C): 49.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000462 (Modified Grain method) Subcooled liquid VP: 0.00077 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): 13.46 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.867E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -2.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.4050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7131 (weeks-months) Biowin4 (Primary Survey Model) : 3.5405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4944 Biowin6 (MITI Non-Linear Model): 0.4165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.103 Pa (0.00077 mm Hg) Log Koa (Koawin est ): 7.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-005 Octanol/air (Koa) model: 8.73E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00105 Mackay model : 0.00233 Octanol/air (Koa) model: 0.000698 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5055 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 354.8 Log Koc: 2.550 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 = 2.943 (BCF = 877.7) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 3.69E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.66 hours Half-Life from Model Lake : 375.6 hours (15.65 days) Removal In Wastewater Treatment: Total removal: 67.65 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.48 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0676 1.51 1000 Water 12.5 900 1000 Soil 71.7 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 1.21e+003 hr
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