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3,3'-Phosphinediyldipropanenitrile
C(CPCCC#N)C#N
InChI=1S/C6H9N2P/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
BMNCJOAMYDWZAS-UHFFFAOYSA-N
CSID:70042, http://www.chemspider.com/Chemical-Structure.70042.html (accessed 14:27, Jul 2, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.85 (Adapted Stein & Brown method) Melting Pt (deg C): 55.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.074 (Modified Grain method) Subcooled liquid VP: 0.143 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): 1386 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 633.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.844E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5591 Biowin2 (Non-Linear Model) : 0.9681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8763 (months ) Biowin4 (Primary Survey Model) : 2.9014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7090 Biowin6 (MITI Non-Linear Model): 0.6328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5008 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): 19.1 Pa (0.143 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.68E-006 Mackay model : 1.26E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.1 Log Koc: 2.248 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 = 0.666 (BCF = 4.639) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 9.84E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 71.61 hours (2.984 days) Half-Life from Model Lake : 880.5 hours (36.69 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.28 1e+005 1000 Water 35.4 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 911 hr
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