Try beta.chemspider
1,5-Heptadiene
CC=CCCC=C
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4,6H,1,5,7H2,2H3
ZGXMNEKDFYUNDQ-UHFFFAOYSA-N
CSID:120781, http://www.chemspider.com/Chemical-Structure.120781.html (accessed 07:34, Apr 28, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 101.77 (Adapted Stein & Brown method) Melting Pt (deg C): -82.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 40.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 41.18 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 183.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-001 atm-m3/mole Group Method: 1.65E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.235E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: 1.033 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8102 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9781 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5562 Biowin6 (MITI Non-Linear Model): 0.6836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1231 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4925 BioHC Half-Life (days) : 3.1081 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.09E+003 Pa (38.2 mm Hg) Log Koa (Koawin est ): 2.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-010 Octanol/air (Koa) model: 6.12E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.13E-008 Mackay model : 4.71E-008 Octanol/air (Koa) model: 4.9E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.1336 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.7336 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.42E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.939 (BCF = 86.96) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 0.165 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.004 hours Half-Life from Model Lake : 93.18 hours (3.883 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.52 percent Total biodegradation: 0.03 percent Total sludge adsorption: 6.07 percent Total to Air: 92.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.99 1.18 1000 Water 75.8 208 1000 Soil 20.2 416 1000 Sediment 2.01 1.87e+003 0 Persistence Time: 64.4 hr
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