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Perfluorooctanoic acid
335-67-1 | DTXSID8031865

Searched by Approved Name: Found 1 result for 'PFOA'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C8HF15O2

Average Mass: 414.07 g/mol

Monoisotopic Mass: 413.973702 g/mol

Structural Identifiers

IUPAC Name: Pentadecafluorooctanoic acid

SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI String: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

InChIKey: SNGREZUHAYWORS-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/DTXSID8031865 (accessed April 22, 2018), Perfluorooctanoic acid

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

-

5.68 (5)

-

5.57

-

3.79 to 7.75

-

Water Solubility

-

2.13e-01 (4)

-

6.38e-05

-

6.27e-08 to 8.53e-01

mol/L

Density

-

1.72 (2)

-

1.72

-

1.70 to 1.75

g/cm^3

Flash Point

-

68.0 (2)

-

68.0

-

62.1 to 73.9

°C

Melting Point

57.4 (12)

34.4 (4)

58.0

40.3

54.3 to 59.5

-8.69 to 65.7

°C

Boiling Point

189 (7)

192 (5)

189

190

189 to 191

188 to 204

°C

Surface Tension

-

16.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

65.3 (1)

- - - -

mW/(m*K)

Vapor Pressure

5.25e-01 (1)

2.24e-01 (4)

-

2.64e-01

5.25e-01

2.24e-02 to 3.45e-01

mmHg

LogKoa: Octanol-Air

-

4.16 (1)

- - - - -

Henry's Law

-

2.02e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.29 (1)

- - - - -

Molar Refractivity

-

42.9 (1)

- - - -

cm^3

Molar Volume

-

237 (1)

- - - -

cm^3

Polarizability

-

17.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.68 (5)

5.57

3.79 to 7.75

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.30

Not Available

Not Available

NICEATM

5.00

Not Available

Available

ACD/Labs Consensus

5.57

Not Available

Not Available

ACD/Labs

7.75

Not Available

Not Available

OPERA

3.79

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.13e-01 (4)

6.38e-05

6.27e-08 to 8.53e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.27e-08 mol/L

Not Available

Not Available

NICEATM

1.23e-04 mol/L

Not Available

Available

OPERA

8.53e-01 mol/L

OPERA Model Report

Available

TEST

4.73e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.72 (2)

1.72

1.70 to 1.75

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75 g/cm^3

Not Available

Not Available

TEST

1.70 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

68.0 (2)

68.0

62.1 to 73.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.1 °C

Not Available

Not Available

TEST

73.9 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

57.4 (12)

58.0

54.3 to 59.5

Predicted

34.4 (4)

40.3

-8.69 to 65.7

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

55.5 °C

Jean-Claude Bradley Open Melting Point Dataset

54.3 °C

Oxford University Chemical Safety Data (No longer updated)

55.5 °C

TCI

56.0 °C

TCI

57.0 °C

SynQuest

59.5 °C

SynQuest

59.5 °C

Alfa Aesar

59.0 °C

Alfa Aesar

59.0 °C

Matrix Scientific

59.5 °C

Matrix Scientific

59.5 °C

PhysPropNCCT

55.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

27.3 °C

Not Available

Not Available

NICEATM

65.7 °C

Not Available

Available

OPERA

53.2 °C

OPERA Model Report

Available

TEST

-8.69 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

189 (7)

189

189 to 191

Predicted

192 (5)

190

188 to 204

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

189 °C

Alfa Aesar

191 °C

Alfa Aesar

191 °C

SynQuest

189 °C

Matrix Scientific

189 °C

Matrix Scientific

189 °C

PhysPropNCCT

189 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

204 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

ACD/Labs

188 °C

Not Available

Not Available

OPERA

188 °C

OPERA Model Report

Available

TEST

192 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

16.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

65.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

65.3 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.25e-01 (1)

-

5.25e-01

Predicted

2.24e-01 (4)

2.64e-01

2.24e-02 to 3.45e-01

Experimental

Source

Result

PhysPropNCCT

5.25e-01 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.24e-02 mmHg

Not Available

Available

ACD/Labs

2.74e-01 mmHg

Not Available

Not Available

OPERA

2.54e-01 mmHg

OPERA Model Report

Available

TEST

3.45e-01 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.16

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.02e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

42.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1160 (2)

-

1160

-

655 to 1670

L/kg

Atmos. Hydroxylation Rate

-

8.32e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.34 (1)

- - - -

days

Bioaccumulation Factor

-

7670 (1)

- - - - -

Bioconcentration Factor

-

921 (5)

-

217

-

3.16 to 3750

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1160 (2)

1160

655 to 1670

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

655 L/kg

Not Available

Not Available

OPERA

1670 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.32e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

7670 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7670

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

921 (5)

217

3.16 to 3750

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3750

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

630

Not Available

Available

OPERA

4.96

OPERA Model Report

Available

TEST

217

TEST Report

Not Available

Found 32 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Perfluorooctanoic acid
Pentadecafluorooctanoic acid
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
335-67-1 Active CAS-RN
Perfluorooctanoic acid (PFOA)
PFOA
Octanoic acid, pentadecafluoro-
Acide pentadecafluorooctanoique
acido pentadecafluorooctanoico
Eftop EF 201
n-Perfluorooctanoic acid
NSC 95114
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
PENTADECAFLUOR-CAPRYLSAEURE
Pentadecafluoro-1-octanoic acid
Pentadecafluoroctansaure
Pentadecafluoro-n-octanoic acid
pentadecafluorooctanoic acid
Perfluoro-1-heptanecarboxylic acid
Perfluorocaprylic acid
Perfluoroheptanecarboxylic acid
BRN 1809678
EINECS 206-397-9
Hexanoyl fluoride, 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxo-
Perfluoroctanoic acid
UNII-947VD76D3L FDA Registry Number
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
perfluoro-n-octanoic acid
perfluoroheptanecarboxylic acid
perfluorooctylcarboxylic acid
65618-66-8 Deleted CAS-RN
71244-15-0 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

417th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.18e-05

9.61e-04

Ages 12-19

6.39e-06

4.92e-04

Ages 20-65

6.08e-06

4.17e-04

Ages 65+

4.49e-06

3.44e-04

BMI > 30

4.98e-06

2.20e-04

BMI < 30

6.99e-06

4.09e-04

Repro. Age Females

5.82e-06

4.41e-04

Females

7.92e-06

5.66e-04

Males

6.86e-06

5.58e-04

Total

5.56e-06

4.50e-04

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