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2,6-Dichlorophenol C6H4Cl2O structure – Flashcards

Flashcard maker : Sarah Taylor

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₄Cl₂O
Average mass	163.001 Da
Density	1.5±0.1 g/cm³
Boiling Point	219.0±0.0 °C at 760 mmHg
Flash Point	94.9±15.8 °C
Molar Refractivity	37.9±0.3 cm³
Polarizability	15.0±0.5 10^-24cm³
Surface Tension	47.9±3.0 dyne/cm
Molar Volume	111.8±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

64-66 °C SynQuest

66 °C TCI D0394

65-68 °C Alfa Aesar

68-69 °C Oxford University Chemical Safety Data (No longer updated) More details

63-66 °C Merck Millipore 3399, 820449

67 °C Jean-Claude Bradley Open Melting Point Dataset 1752, 14094

68.5 °C Jean-Claude Bradley Open Melting Point Dataset 15196, 21020, 27591, 27592, 27593

65 °C Jean-Claude Bradley Open Melting Point Dataset 27591, 27592, 27593

65-68 °C Alfa Aesar A14411

64-66 °C SynQuest 9138, 2601-5-26

63-65 °C Oakwood 008837

65 °C LabNetwork LN00195049

Experimental Boiling Point:

218-220 °C Alfa Aesar

218-220 °C Oxford University Chemical Safety Data (No longer updated) More details

218-220 °C Alfa Aesar A14411

218-222 °C SynQuest 9138, 2601-5-26

218-220 °C Oakwood 008837

218-220 °C (Literature) LabNetwork LN00195049

Experimental Flash Point:

110 °C SynQuest 9138, 2601-5-26

94.9 °C LabNetwork LN00195049

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  64-66 °C J&K Scientific 557427
  
  66 °C TCI
  
  66 °C TCI D0394

Miscellaneous

Appearance:

white or light purple crystals Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Combustible. Incompatible with strong oxidizing agents, acidchlorides, acid anhydrides. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

IPR-RAT LD50 390 mg kg-1, ORL-MUS LD50 2120 mg kg-1, SCU-RAT LD50 1730 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20-26-36/37/39-45-57-60 Alfa Aesar A14411

21-34-51/53 Alfa Aesar A14411

26-36/37/39-45-61 Alfa Aesar A14411

34-51/53 Alfa Aesar A14411

6.1 Alfa Aesar A14411

Danger Alfa Aesar A14411

Danger Biosynth W-104010

DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A14411

DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A14411

GHS05 Biosynth W-104010

H314 Biosynth W-104010

H314-H411 Alfa Aesar A14411

P280; P305+P351+P338; P310 Biosynth W-104010

P280-P273-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A14411

R34 SynQuest 2601-5-26, 9138

S22,S24/25,S26,S27,S36/37/39,S45 SynQuest 2601-5-26, 9138

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Toxic/Corrosive/Store under Argon SynQuest 2601-5-26, 9138

Gas Chromatography

Retention Index (Kovats):

1261 (estimated with error: 89) NIST Spectra mainlib_125471, replib_249780, replib_228487

1200 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1194 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri

1189 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1214 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1206 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 87650; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri

1203 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 87650; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J.; Lamparczyk, H.; Nasal, A., Relationships between retention indices and substituent constants of phenols on polar stationary phases, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2, 1979, 581-582.) NIST Spectra nist ri

2097 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2081 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2083 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

Retention Index (Lee):

203.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 87650; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

204.68 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 87650; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1189 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87650; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri

1149 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri

1151 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri

1178 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri

1179 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri

1206 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87650; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri

1168 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 87650; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1227 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87650; Active phase: PTE-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri

1228 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87650; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri

Retention Index (Linear):

1179 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1190 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1198 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

1223.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 87650; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

1205 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 87650; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri

1213 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 87650; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri

1199 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=;(20C/min)=;120C=;(7C/min)=;310C(10min); CAS no: 87650; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

2119 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 87650; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri

2124 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 87650; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri

2038 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87650; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

2061 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87650; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

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

Density:	1.5±0.1 g/cm³
Boiling Point:	219.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	47.4±3.0 kJ/mol
Flash Point:	94.9±15.8 °C
Index of Refraction:	1.594
Molar Refractivity:	37.9±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	2.61
ACD/LogD (pH 5.5):	2.85
ACD/BCF (pH 5.5):	85.08
ACD/KOC (pH 5.5):	830.47
ACD/LogD (pH 7.4):	2.33
ACD/BCF (pH 7.4):	25.86
ACD/KOC (pH 7.4):	252.46
Polar Surface Area:	20 Å²
Polarizability:	15.0±0.5 10^-24cm³
Surface Tension:	47.9±3.0 dyne/cm
Molar Volume:	111.8±3.0 cm³

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

 Log Octanol-Water Partition Coef (SRC):

 Log Kow (KOWWIN v1.67 estimate) = 2.80

 Log Kow (Exper. database match) = 2.75

 Exper. Ref: Hansch,C et al. (1995)
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 233.74 (Adapted Stein & Brown method)

 Melting Pt (deg C): 46.79 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 0.0227 (Modified Grain method)

 MP (exp database): 68.5 deg C

 BP (exp database): 220 deg C

 VP (exp database): 3.30E-02 mm Hg at 25 deg C

 Subcooled liquid VP: 0.0889 mm Hg (25 deg C, exp database VP )
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 1130

 log Kow used: 2.75 (expkow database)

 no-melting pt equation used

 Water Sol (Exper. database match) = 1900 mg/L (25 deg C)

 Exper. Ref: CHEM INSPECT TEST INST (1992)
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 3282.1 mg/L

 Wat Sol (Exper. database match) = 1900.00

 Exper. Ref: CHEM INSPECT TEST INST (1992)
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Phenols
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 3.08E-007 atm-m3/mole

 Group Method: 4.77E-007 atm-m3/mole

 Exper Database: 2.67E-06 atm-m3/mole

 Henrys LC [VP/WSol estimate using EPI values]: 4.308E-006 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 2.75 (exp database)

 Log Kaw used: -3.962 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 6.712

 Log Koa (experimental database): None
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.4209

 Biowin2 (Non-Linear Model) : 0.0810

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)

 Biowin4 (Primary Survey Model) : 3.3216 (days-weeks )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.3284

 Biowin6 (MITI Non-Linear Model): 0.1456

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): -0.1740

 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): 11.9 Pa (0.0889 mm Hg)

 Lo

2,6-Dichlorophenol C6H4Cl2O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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