3,7-Dimethyl-1,3,6-octatriene
CC(=CCC=C(C)C=C)C
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
IHPKGUQCSIINRJ-UHFFFAOYSA-N
CSID:17711, http://www.chemspider.com/Chemical-Structure.17711.html (accessed 08:33, Apr 18, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.50 (Adapted Stein & Brown method) Melting Pt (deg C): -64.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods) BP (exp database): 73 @ 21 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.012 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-001 atm-m3/mole Group Method: 6.58E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.388E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: 1.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.7454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8981 (weeks ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3884 Biowin6 (MITI Non-Linear Model): 0.3150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2557 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2323 BioHC Half-Life (days) : 1.7074 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 327 Pa (2.45 mm Hg) Log Koa (Koawin est ): 3.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-009 Octanol/air (Koa) model: 6.14E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.32E-007 Mackay model : 7.35E-007 Octanol/air (Koa) model: 4.91E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.2420 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 61.000000 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.053 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1269 Log Koc: 3.103 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 = 2.995 (BCF = 988) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 0.0658 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.201 hours Half-Life from Model Lake : 111 hours (4.624 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.49 percent Total biodegradation: 0.17 percent Total sludge adsorption: 45.09 percent Total to Air: 52.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0294 0.121 1000 Water 17.6 360 1000 Soil 69.3 720 1000 Sediment 13 3.24e+003 0 Persistence Time: 345 hr
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