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- Double-bond stereo
3-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]furan
CC(=CCC/C(=C/CCc1ccoc1)/C)C
InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+
LZBXPXAOYQVZEC-RIYZIHGNSA-N
CSID:4475571, http://www.chemspider.com/Chemical-Structure.4475571.html (accessed 19:19, May 10, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.32 (Adapted Stein & Brown method) Melting Pt (deg C): 28.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00375 (Modified Grain method) Subcooled liquid VP: 0.00402 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): 0.09811 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: 0.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6983 Biowin2 (Non-Linear Model) : 0.6190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6418 (weeks-months) Biowin4 (Primary Survey Model) : 3.4642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1934 Biowin6 (MITI Non-Linear Model): 0.1055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1202 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): 0.536 Pa (0.00402 mm Hg) Log Koa (Koawin est ): 5.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-006 Octanol/air (Koa) model: 1.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000202 Mackay model : 0.000448 Octanol/air (Koa) model: 1.39E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.4397 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.559 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000325 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.104E+004 Log Koc: 4.708 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 = 4.308 (BCF = 2.031e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 0.109 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516 hours Half-Life from Model Lake : 140.4 hours (5.851 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.97 percent Total biodegradation: 0.54 percent Total sludge adsorption: 79.80 percent Total to Air: 15.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00542 0.237 1000 Water 2.56 900 1000 Soil 33.4 1.8e+003 1000 Sediment 64 8.1e+003 0 Persistence Time: 2.5e+003 hr
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