Essay, 11 pages (2500 words)

4-fluorophenethylamine c8h10fn structure

Subject: Others

Info

Published: January 11, 2022
Updated: January 11, 2022
Language: English
Downloads: 30

Contents

Retention Index (Kovats):

Molecular Formula	C ₈ H ₁₀ FN
Average mass	139. 170 Da
Density	1. 1±0. 1 g/cm ³
Boiling Point	251. 7±0. 0 °C at 760 mmHg
Flash Point	78. 9±0. 0 °C
Molar Refractivity	39. 3±0. 3 cm ³
Polarizability	15. 6±0. 5 10 ^-24 cm ³
Surface Tension	36. 6±3. 0 dyne/cm
Molar Volume	130. 1±3. 0 cm ³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Boiling Point:

50-52 deg C / 0. 1 mmHg (317. 8095-321. 3192 °C / 760 mmHg)Manchester OrganicsA18022

50-52 °CMatrix Scientific

50-52 °CAlfa AesarH61791

50-52 °CMatrix Scientific075296

50-52 °C / 0. 15 mmHg (306. 135-309. 5784 °C / 760 mmHg)SynQuest51873, 3630-3-X1

Experimental LogP:

1. 51Vitas-MSTL163864
Experimental Flash Point:

79 °CAlfa Aesar

79 °F (26. 1111 °C)Alfa AesarH61791

79 °CSynQuest51873, 3630-3-X1

79 °CLabNetworkLN00009057
Experimental Gravity:

25 g/mLSynQuest3630-3-X1

1. 061 g/mLAlfa AesarH61791

1. 061 g/mLMatrix Scientific075296

1. 061 g/mLSynQuest3630-3-X1
Experimental Refraction Index:

1. 5072SynQuest51873, 3630-3-X1

Miscellaneous

Appearance:

Yellow liquidNovochemy[NC-29974]

Safety:

20/21/36/37/39Novochemy[NC-29974]

23/24/25-34Alfa AesarH61791

36/37/38Novochemy[NC-29974]

4-9-20-23-26-27-36/37/39-45-60Alfa AesarH61791

8Alfa AesarH61791

DangerAlfa AesarH61791

DangerBiosynthW-107996

GHS02; GHS07; GHS09Novochemy[NC-29974]

GHS05; GHS06BiosynthW-107996

H301; H311; H314; H331BiosynthW-107996

H301-H311-H330-H314Alfa AesarH61791

H332; H403Novochemy[NC-29974]

IRRITANTMatrix Scientific075296

P102; P210; P262; P270; P302+P352; P308+P313Novochemy[NC-29974]

P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501aAlfa AesarH61791

P261; P280; P305+P351+P338; P310BiosynthW-107996

R52/53Novochemy[NC-29974]

WarningNovochemy[NC-29974]

Gas Chromatography
- Retention Index (Kovats):
  
  1111 (estimated with error: 89)NIST Spectramainlib_237858, replib_108036

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

Density:	1. 1±0. 1 g/cm ³
Boiling Point:	251. 7±0. 0 °C at 760 mmHg
Vapour Pressure:	0. 0±0. 5 mmHg at 25°C
Enthalpy of Vaporization:	48. 9±3. 0 kJ/mol
Flash Point:	78. 9±0. 0 °C
Index of Refraction:	1. 516
Molar Refractivity:	39. 3±0. 3 cm ³
#H bond acceptors:	1
#H bond donors:	2
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1. 51
ACD/LogD (pH 5. 5):	-1. 57
ACD/BCF (pH 5. 5):	1. 00
ACD/KOC (pH 5. 5):	1. 00
ACD/LogD (pH 7. 4):	-0. 85
ACD/BCF (pH 7. 4):	1. 00
ACD/KOC (pH 7. 4):	1. 00
Polar Surface Area:	26 Å ²
Polarizability:	15. 6±0. 5 10 ^-24 cm ³
Surface Tension:	36. 6±3. 0 dyne/cm
Molar Volume:	130. 1±3. 0 cm ³

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. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 1. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 1. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 1. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 1. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 1. 54Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 199. 24 (Adapted Stein & Brown method)Melting Pt (deg C): 16. 11 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 375 (Mean VP of Antoine & Grain methods)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 4. 176e+004log Kow used: 1. 54 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 10089 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 9. 48E-007 atm-m3/moleGroup Method: 5. 11E-007 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 644E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 54 (KowWin est)Log Kaw used: -4. 412 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 952Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 0798Biowin2 (Non-Linear Model) : 0. 0004Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4343 (weeks-months)Biowin4 (Primary Survey Model) : 3. 6352 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3754Biowin6 (MITI Non-Linear Model): 0. 0068Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 5359Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 45. 7 Pa (0. 343 mm Hg)Log Koa (Koawin est ): 5. 952Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 56E-008 Octanol/air (Koa) model: 2. 2E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 37E-006 Mackay model : 5. 25E-006 Octanol/air (Koa) model: 1. 76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35. 8085 E-12 cm3/molecule-secHalf-Life = 0. 299 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 584 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 81E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1162Log Koc: 3. 065 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. 484 (BCF = 3. 051)log Kow used: 1. 54 (estimated)Volatilization from Water: Henry LC: 5. 11E-007 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1353 hours (56. 37 days)Half-Life from Model Lake : 1. 486E+004 hours (619. 1 days)Removal In Wastewater Treatment: Total removal: 2. 01 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 89 percentTotal to Air: 0. 03 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 468 7. 17 1000 Water 40. 3 900 1000 Soil 59. 1 1. 8e+003 1000 Sediment 0. 104 8. 1e+003 0 Persistence Time: 694 hr

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