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Cyclohexylidenemalononitrile
C1CCC(=C(C#N)C#N)CC1
InChI=1S/C9H10N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5H2
LFIASOWXJLMZNB-UHFFFAOYSA-N
CSID:19183, http://www.chemspider.com/Chemical-Structure.19183.html (accessed 22:00, Apr 26, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.88 (Adapted Stein & Brown method) Melting Pt (deg C): 59.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000847 (Modified Grain method) Subcooled liquid VP: 0.00177 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): 171.2 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.517E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2919 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7113 (weeks-months) Biowin4 (Primary Survey Model) : 3.5064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5192 Biowin6 (MITI Non-Linear Model): 0.4889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2360 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): 0.236 Pa (0.00177 mm Hg) Log Koa (Koawin est ): 7.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E-005 Octanol/air (Koa) model: 4.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000459 Mackay model : 0.00102 Octanol/air (Koa) model: 0.000399 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3528 E-12 cm3/molecule-sec Half-Life = 1.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.018484 E-17 cm3/molecule-sec Half-Life = 61.998 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.3 Log Koc: 2.762 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 = 1.462 (BCF = 28.99) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 7.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 912.3 hours (38.01 days) Half-Life from Model Lake : 1.005E+004 hours (418.9 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.814 27 1000 Water 19.7 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.06e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.88 (Adapted Stein & Brown method) Melting Pt (deg C): 59.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000847 (Modified Grain method) Subcooled liquid VP: 0.00177 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): 171.2 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.517E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -4.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2919 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7113 (weeks-months) Biowin4 (Primary Survey Model) : 3.5064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5192 Biowin6 (MITI Non-Linear Model): 0.4889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2360 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): 0.236 Pa (0.00177 mm Hg) Log Koa (Koawin est ): 7.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E-005 Octanol/air (Koa) model: 4.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000459 Mackay model : 0.00102 Octanol/air (Koa) model: 0.000399 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3528 E-12 cm3/molecule-sec Half-Life = 1.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.723 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.018484 E-17 cm3/molecule-sec Half-Life = 61.998 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.3 Log Koc: 2.762 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 = 1.462 (BCF = 28.99) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 7.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 912.3 hours (38.01 days) Half-Life from Model Lake : 1.005E+004 hours (418.9 days) Removal In Wastewater Treatment: Total removal: 4.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.814 27 1000 Water 19.7 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.06e+003 hr
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