Try beta.chemspider
1,1,1,2,2,3,3-Heptafluoro-5-iodononane
CCCCC(CC(C(C(F)(F)F)(F)F)(F)F)I
InChI=1S/C9H12F7I/c1-2-3-4-6(17)5-7(10,11)8(12,13)9(14,15)16/h6H,2-5H2,1H3
OREPMMRTKSCBPA-UHFFFAOYSA-N
CSID:3778912, http://www.chemspider.com/Chemical-Structure.3778912.html (accessed 03:05, Jun 1, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.31 (Adapted Stein & Brown method) Melting Pt (deg C): -17.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001121 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E+000 atm-m3/mole Group Method: 1.09E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.532E+002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: 2.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2133 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7204 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0143 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2916 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): 152 Pa (1.14 mm Hg) Log Koa (Koawin est ): 4.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-008 Octanol/air (Koa) model: 5.93E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-007 Mackay model : 1.58E-006 Octanol/air (Koa) model: 4.74E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9025 E-12 cm3/molecule-sec Half-Life = 2.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.865E+004 Log Koc: 4.587 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.908E-007 L/mol-sec Kb Half-Life at pH 8: 2.777E+004 years Kb Half-Life at pH 7: 2.777E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.545 (BCF = 3.509e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 10.9 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.99 hours Half-Life from Model Lake : 185.2 hours (7.716 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.81 percent Total biodegradation: 0.19 percent Total sludge adsorption: 60.70 percent Total to Air: 38.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.495 52.4 1000 Water 1.4 4.32e+003 1000 Soil 7.35 8.64e+003 1000 Sediment 90.8 3.89e+004 0 Persistence Time: 5.83e+003 hr
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