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4-Octylphenol
1806-26-4 | DTXSID9022312

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9022312'.

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Intrinsic Properties

Molecular Formula: C14H22O

Average Mass: 206.329 g/mol

Monoisotopic Mass: 206.167065 g/mol

Structural Identifiers

IUPAC Name: 4-Octylphenol

SMILES: CCCCCCCCC1=CC=C(O)C=C1

InChI String: InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

InChIKey: NTDQQZYCCIDJRK-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/DTXSID9022312 (accessed July 20, 2018), 4-Octylphenol

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

-

5.58 (5)

-

5.50

-

5.19 to 6.08

-

Water Solubility

-

4.61e-05 (4)

-

4.14e-05

-

1.51e-05 to 8.63e-05

mol/L

Density

-

9.51e-01 (2)

-

9.51e-01

-

9.39e-01 to 9.63e-01

g/cm^3

Flash Point

-

160 (2)

-

160

-

147 to 173

°C

Melting Point

44.5 (4)

58.0 (4)

44.5

54.7

44.0 to 45.0

39.8 to 82.8

°C

Boiling Point

150 (2)

302 (5)

150

311

150

264 to 322

°C

Surface Tension

-

36.0 (2)

-

36.0

-

35.8 to 36.1

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.84e-04 (4)

-

4.86e-04

-

1.50e-04 to 2.01e-03

mmHg

Viscosity

-

16.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.79 (1)

- - - - -

Henry's Law

-

1.04e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

65.5 (1)

- - - -

cm^3

Molar Volume

-

220 (1)

- - - -

cm^3

Polarizability

-

26.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.58 (5)

5.50

5.19 to 6.08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.50

Not Available

Not Available

NICEATM

6.08

Not Available

Available

ACD/Labs Consensus

5.47

Not Available

Not Available

ACD/Labs

5.66

Not Available

Not Available

OPERA

5.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.61e-05 (4)

4.14e-05

1.51e-05 to 8.63e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-05 mol/L

Not Available

Not Available

NICEATM

5.97e-05 mol/L

Not Available

Available

TEST

2.32e-05 mol/L

TEST Report

Not Available

OPERA

8.63e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.51e-01 (2)

9.51e-01

9.39e-01 to 9.63e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.39e-01 g/cm^3

Not Available

Not Available

TEST

9.63e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

160 (2)

160

147 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 °C

Not Available

Not Available

TEST

147 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

44.5 (4)

44.5

44.0 to 45.0

Predicted

58.0 (4)

54.7

39.8 to 82.8

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

45.0 °C

Alfa Aesar

44.5 °C

Alfa Aesar

44.5 °C

Alfa Aesar

44.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

82.8 °C

Not Available

Not Available

NICEATM

56.4 °C

Not Available

Available

TEST

39.8 °C

TEST Report

Not Available

OPERA

53.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

150 (2)

150

150

Predicted

302 (5)

311

264 to 322

Experimental

Source

Result

Alfa Aesar

150 °C

Alfa Aesar

150 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

311 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

315 °C

Not Available

Not Available

TEST

299 °C

TEST Report

Not Available

OPERA

264 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.0 (2)

36.0

35.8 to 36.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 dyn/cm

Not Available

Not Available

TEST

36.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.84e-04 (4)

4.86e-04

1.50e-04 to 2.01e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.22e-04 mmHg

Not Available

Available

ACD/Labs

2.50e-04 mmHg

Not Available

Not Available

TEST

1.50e-04 mmHg

TEST Report

Not Available

OPERA

2.01e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

16.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

16.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.79

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.04e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

65.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

220 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1640 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.25e-01 (1)

- - - -

days

Bioconcentration Factor

-

834 (3)

-

593

-

94.6 to 1810

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1640 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1640 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

834 (3)

593

94.6 to 1810

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1810

Not Available

Available

TEST

94.6

TEST Report

Not Available

OPERA

593

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Octylphenol
Phenol, 4-octyl-
1806-26-4 Active CAS-RN
Phenol, 4-​octyl-
4-n-Octylphenol
p-(n-Octyl)phenol
p-Octylphenol
EINECS 217-302-5
1-(p-Hydroxyphenyl)octane
Phenol, p-octyl-
UNII-7DF2B8LH3P FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5305th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.63e-07

2.21e-05

Ages 12-19

1.80e-07

7.01e-06

Ages 20-65

1.49e-07

1.20e-05

Ages 65+

1.32e-07

1.14e-05

BMI > 30

1.20e-07

1.02e-05

BMI < 30

1.56e-07

1.24e-05

Repro. Age Females

1.32e-07

9.06e-06

Females

1.21e-07

1.25e-05

Males

1.03e-07

8.85e-06

Total

1.20e-07

7.39e-06

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