Zirconium Zr structure

Flashcard maker : Lily Taylor

Zr structure
Molecular Formula Zr
Average mass 91.224 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      1857 °C FooDB FDB004189
    • Experimental Boiling Point:

      6471 F (3577.2222 °C)
      NIOSH ZH7070000 (Metal)
    • Experimental Vapor Pressure:

      0 mmHg (Approximate) NIOSH ZH7070000 (Metal)
    • Experimental Solubility:

      Insoluble NIOSH ZH7070000 (Metal)
  • Miscellaneous
    • Appearance:

      Metal: Soft, malleable, ductile, solid or gray to gold, amorphous powder. NIOSH ZH7070000 (Metal)
    • Safety:

      15-17 Alfa Aesar 10441, 10442, 10443, 10444, 10588, 10590, 10591, 10593, 10594, 13875, 14191, 14386, 14627
      23-26-36/37/39-45 Alfa Aesar 00416, 00417, 00418, 00419, 00847, 00934, 00939, 13875, 14191, 14386, 14627, 88119
      34 Alfa Aesar 00416, 00417, 00418, 00419, 00847, 00934, 00939, 13875, 14191, 14386, 14627, 88119
      7/8/1943 12:00:00 AM Alfa Aesar 10441, 10442, 10443, 10444, 10588, 10590, 10591, 10593, 10594, 13875, 14191, 14386, 14627
      CAUTION: May be harmful if swallowed Alfa Aesar 13772
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar 00418, 00847, 10441, 14191
      DANGER: May be flammable due to thinness of metal Alfa Aesar 00419
      Danger: May be flammable due to thinness of metal Alfa Aesar 10594
      Not known to be hazardous in this form Alfa Aesar 00416, 00417, 00934, 00939, 10442, 10443, 10444, 10588, 10590, 10591, 10593, 14627, 36253, 38369, 41659, 41660, 41661, 41662, 42508, 42509, 42510, 42511, 42556, 42557, 42558, 42559, 43049, 43334, 44253, 44260, 44261
      WARNING: CORROSIVE, burns skin and eyes Alfa Aesar 13875, 14386
      WARNING: CORROSIVE, irritates skin and eyes Alfa Aesar 13875, 14386, 88119
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 43127, 43128
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH ZH7070000 (Metal)
    • Exposure Routes:

      inhalation, skin and/or eye contact NIOSH ZH7070000 (Metal)
    • Symptoms:

      Skin, lung granulomas; in animals: irritation skin, mucous membrane; X-ray evidence of retention in lungs NIOSH ZH7070000 (Metal)
    • Target Organs:

      Skin, respiratory system NIOSH ZH7070000 (Metal)
    • Incompatibility:

      Potassium nitrate, oxidizers [Note: Fine powder may be stored completely immersed in water.] NIOSH ZH7070000 (Metal)
    • Personal Protection:

      Recommendations regarding personal protective clothing vary depending upon the specific compound. Recommendations regarding eye protection vary depending upon the specific compound. Recommendations re
      garding washing the skin vary depending upon the specific compound. Recommendations regarding the removal of personal protective clothing that becomes wet or contaminated vary depending upon the speci
      fic compound. Recommendations regarding the daily changing of personal protective clothing vary depending upon the specific compound. Recommendations regarding the need for eyewash or quick drench fac
      ilities vary depending upon the specific compound. NIOSH ZH7070000 (Metal)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 482.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method)
 Subcooled liquid VP: 2.19E-007 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): 3.799e+005
 log Kow used: -0.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.57 (KowWin est)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -0.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7041
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7161 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4407
 Biowin6 (MITI Non-Linear Model): 0.4731
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.92E-005 Pa (2.19E-007 mm Hg)
 Log Koa (Koawin est ): -0.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 6.59E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 5.27E-012 

 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): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9974 hours (59.85 min)
 Half-Life from Model Lake : 90.97 hours (3.79 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.39 percent
 Total to Air: 90.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 40.2 1e+005 1000 
 Water 54.2 360 1000 
 Soil 5.49 720 1000 
 Sediment 0.0993 3.24e+003 0 
 Persistence Time: 177 hr




 

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