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- Double-bond stereo
(2E)-2-Benzylidene-1-heptanol
CCCCC/C(=C\c1ccccc1)/CO
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+
LIPHCKNQPJXUQF-SDNWHVSQSA-N
CSID:4519770, http://www.chemspider.com/Chemical-Structure.4519770.html (accessed 17:20, Apr 23, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.54 (Adapted Stein & Brown method) Melting Pt (deg C): 50.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method) Subcooled liquid VP: 3.36E-005 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): 25.72 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.66 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 : 7.71E-007 atm-m3/mole Group Method: 6.14E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.049E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -4.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0455 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2280 (weeks ) Biowin4 (Primary Survey Model) : 3.9564 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5602 Biowin6 (MITI Non-Linear Model): 0.6053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3690 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): 0.00448 Pa (3.36E-005 mm Hg) Log Koa (Koawin est ): 8.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00067 Octanol/air (Koa) model: 0.000174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0236 Mackay model : 0.0508 Octanol/air (Koa) model: 0.0137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.4332 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.317 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1046 Log Koc: 3.020 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 = 2.003 (BCF = 100.7) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 6.14E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1364 hours (56.85 days) Half-Life from Model Lake : 1.5E+004 hours (625.2 days) Removal In Wastewater Treatment: Total removal: 47.98 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0272 0.277 1000 Water 22.8 360 1000 Soil 70.9 720 1000 Sediment 6.26 3.24e+003 0 Persistence Time: 489 hr
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