Try beta.chemspider
3-Chloro-3,7-dimethyl-1,6-octadiene
CC(=CCCC(C)(C=C)Cl)C
InChI=1S/C10H17Cl/c1-5-10(4,11)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3
PJILXNRGDWHSRA-UHFFFAOYSA-N
CSID:91883, http://www.chemspider.com/Chemical-Structure.91883.html (accessed 05:57, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.26 (Adapted Stein & Brown method) Melting Pt (deg C): -34.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.634 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.001E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: 1.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3700 Biowin2 (Non-Linear Model) : 0.0465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4322 (weeks-months) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3919 Biowin6 (MITI Non-Linear Model): 0.1586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0064 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): 140 Pa (1.05 mm Hg) Log Koa (Koawin est ): 4.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-008 Octanol/air (Koa) model: 2.94E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-007 Mackay model : 1.71E-006 Octanol/air (Koa) model: 2.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9056 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 Min Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1862 Log Koc: 3.270 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 = 3.227 (BCF = 1687) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 0.257 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.344 hours Half-Life from Model Lake : 124.9 hours (5.202 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.31 percent Total biodegradation: 0.17 percent Total sludge adsorption: 50.98 percent Total to Air: 48.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0927 0.495 1000 Water 13.5 900 1000 Soil 48.1 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 564 hr
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