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Perfluoro-2,7-dimethyloctane
3021-63-4 | DTXSID00184314

Searched by Approved Name: Found 1 result for 'Perfluoroalcane-C8'.

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Intrinsic Properties

Molecular Formula: C10F22

Average Mass: 538.075 g/mol

Monoisotopic Mass: 537.964870 g/mol

Structural Identifiers

IUPAC Name: 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-Hexadecafluoro-2,7-bis(trifluoromethyl)octane

SMILES: FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F

InChI String: InChI=1S/C10F22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32

InChIKey: OBAVAMUHCSFDSY-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00184314 (accessed April 26, 2018), Perfluoro-2,7-dimethyloctane

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

7.91 (5)

-

8.05

-

6.86 to 9.00

-

Water Solubility

-

3.33e-05 (4)

-

8.58e-08

-

7.94e-12 to 1.33e-04

mol/L

Density

-

1.87 (1)

- - - -

g/cm^3

Flash Point

-

42.7 (2)

-

42.7

-

28.7 to 56.7

°C

Melting Point

-

-29.8 (4)

-

-20.5

-

-70.2 to -8.02

°C

Boiling Point

-

138 (5)

-

149

-

97.9 to 155

°C

Thermal Conductivity

-

39.9 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

24.3 (4)

-

18.6

-

1.52 to 58.7

mmHg

LogKoa: Octanol-Air

-

2.18 (1)

- - - - -

Henry's Law

-

8.89e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.91 (5)

8.05

6.86 to 9.00

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.47

Not Available

Not Available

NICEATM

6.86

Not Available

Available

ACD/Labs Consensus

8.05

Not Available

Not Available

ACD/Labs

9.00

Not Available

Not Available

OPERA

7.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.33e-05 (4)

8.58e-08

7.94e-12 to 1.33e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.94e-12 mol/L

Not Available

Not Available

NICEATM

1.30e-08 mol/L

Not Available

Available

OPERA

1.33e-04 mol/L

OPERA Model Report

Available

TEST

1.58e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.87 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

42.7 (2)

42.7

28.7 to 56.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.7 °C

Not Available

Not Available

TEST

28.7 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-29.8 (4)

-20.5

-70.2 to -8.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-29.6 °C

Not Available

Not Available

NICEATM

-8.02 °C

Not Available

Available

OPERA

-11.3 °C

OPERA Model Report

Available

TEST

-70.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

138 (5)

149

97.9 to 155

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

151 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

ACD/Labs

155 °C

Not Available

Not Available

OPERA

139 °C

OPERA Model Report

Available

TEST

97.9 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

39.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

39.9 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

24.3 (4)

18.6

1.52 to 58.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.52 mmHg

Not Available

Available

ACD/Labs

3.90 mmHg

Not Available

Not Available

OPERA

33.2 mmHg

OPERA Model Report

Available

TEST

58.7 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.89e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.89e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

24900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.45e-15 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.07 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.74 (1)

- - - -

days

Bioconcentration Factor

-

2460 (3)

-

1810

-

275 to 5290

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

24900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

24900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.45e-15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45e-15 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.07 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.74 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2460 (3)

1810

275 to 5290

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

275

Not Available

Available

OPERA

5290

OPERA Model Report

Available

TEST

1810

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Perfluoro-2,7-dimethyloctane
1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-Hexadecafluoro-2,7-bis(trifluoromethyl)octane
Octane, 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-2,7-bis(trifluoromethyl)-
3021-63-4 Active CAS-RN
1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-Hexadecafluoro-2,7-bis(trifluoromethyl)octane
Perfluoroalcane-C8
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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