- Double-bond stereo
(2E)-2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol
CC1=CCC(C1(C)C)C/C=C(\C)/CO
InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3/b10-5+
MTVBNJVZZAQKRV-BJMVGYQFSA-N
CSID:4942686, http://www.chemspider.com/Chemical-Structure.4942686.html (accessed 21:46, Apr 19, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.81 (Adapted Stein & Brown method) Melting Pt (deg C): 50.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) Subcooled liquid VP: 0.000404 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): 16.29 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.736E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -2.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6298 Biowin2 (Non-Linear Model) : 0.4119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months) Biowin4 (Primary Survey Model) : 3.5434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5078 Biowin6 (MITI Non-Linear Model): 0.3589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1407 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): 0.0539 Pa (0.000404 mm Hg) Log Koa (Koawin est ): 7.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E-005 Octanol/air (Koa) model: 6.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00201 Mackay model : 0.00444 Octanol/air (Koa) model: 0.000558 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.0101 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.00322 (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 = 2.878 (BCF = 754.5) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.84E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 22.68 hours Half-Life from Model Lake : 364.3 hours (15.18 days) Removal In Wastewater Treatment: Total removal: 64.01 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.76 percent Total to Air: 0.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0184 0.394 1000 Water 12.9 900 1000 Soil 73.5 1.8e+003 1000 Sediment 13.6 8.1e+003 0 Persistence Time: 1.17e+003 hr
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