Try beta.chemspider
6-Hepten-3-yn-1-ol
C=CCC#CCCO
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2,8H,1,3,6-7H2
VULLDQGGFJMZTD-UHFFFAOYSA-N
CSID:10319835, http://www.chemspider.com/Chemical-Structure.10319835.html (accessed 01:53, Apr 24, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.64 (Adapted Stein & Brown method) Melting Pt (deg C): 19.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.108 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.982e+004 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7448.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.898E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -4.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8538 Biowin2 (Non-Linear Model) : 0.9284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1157 (weeks ) Biowin4 (Primary Survey Model) : 3.8183 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7124 Biowin6 (MITI Non-Linear Model): 0.8486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8262 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): 12.9 Pa (0.0966 mm Hg) Log Koa (Koawin est ): 6.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E-007 Octanol/air (Koa) model: 2.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.41E-006 Mackay model : 1.86E-005 Octanol/air (Koa) model: 2.02E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.5437 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.203000 E-17 cm3/molecule-sec Half-Life = 0.953 Days (at 7E11 mol/cm3) Half-Life = 22.863 Hrs Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.33 Log Koc: 1.185 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 = 0.426 (BCF = 2.668) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 6.85E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 898.2 hours (37.42 days) Half-Life from Model Lake : 9886 hours (411.9 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.453 3.63 1000 Water 38.9 360 1000 Soil 60.6 720 1000 Sediment 0.0905 3.24e+003 0 Persistence Time: 380 hr
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