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3,6-Dimethyl-1-heptyn-3-ol
CC(C)CCC(C)(C#C)O
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
COWFALGRNJAHKW-UHFFFAOYSA-N
CSID:80478, http://www.chemspider.com/Chemical-Structure.80478.html (accessed 14:31, Jun 16, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.47 (Adapted Stein & Brown method) Melting Pt (deg C): 2.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.25 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2712 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1939.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -3.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4969 Biowin2 (Non-Linear Model) : 0.3305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6772 (weeks-months) Biowin4 (Primary Survey Model) : 3.4920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4120 Biowin6 (MITI Non-Linear Model): 0.4241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1493 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): 29.6 Pa (0.222 mm Hg) Log Koa (Koawin est ): 6.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-007 Octanol/air (Koa) model: 4.08E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-006 Mackay model : 8.11E-006 Octanol/air (Koa) model: 3.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1561 E-12 cm3/molecule-sec Half-Life = 0.662 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.54 Log Koc: 1.485 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 = 1.102 (BCF = 12.65) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 3.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 216.5 hours (9.022 days) Half-Life from Model Lake : 2461 hours (102.6 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.61 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.727 15.9 1000 Water 25.1 900 1000 Soil 74 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 893 hr
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