(2E)-1,4-Difluoro-2-butene C4H6F2 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 33.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): -118.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 571 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2544
 log Kow used: 1.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1242.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.00E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.720E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.97 (KowWin est)
 Log Kaw used: 1.390 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.580
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7037
 Biowin2 (Non-Linear Model) : 0.8457
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
 Biowin4 (Primary Survey Model) : 3.7149 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5841
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7410
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.61E+004 Pa (571 mm Hg)
 Log Koa (Koawin est ): 0.580
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.94E-011 
 Octanol/air (Koa) model: 9.33E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-009 
 Mackay model : 3.15E-009 
 Octanol/air (Koa) model: 7.47E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.7522 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 37.1420 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.456 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 2.29E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 0.819 (BCF = 6.586)
 log Kow used: 1.97 (estimated)

 Volatilization from Water:
 Henry LC: 0.6 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9802 hours (58.81 min)
 Half-Life from Model Lake : 91.16 hours (3.798 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.57 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.47 percent
 Total to Air: 99.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.5 7.65 1000 
 Water 87 360 1000 
 Soil 1.18 720 1000 
 Sediment 0.297 3.24e+003 0 
 Persistence Time: 70.6 hr