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1-Octacosanol
557-61-9 | DTXSID1025803

Searched by CAS-RN: Found 1 result for '557-61-9'.

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Intrinsic Properties

Molecular Formula: C28H58O

Average Mass: 410.771 g/mol

Monoisotopic Mass: 410.448766 g/mol

Structural Identifiers

IUPAC Name: Octacosan-1-ol

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI String: InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

InChIKey: CNNRPFQICPFDPO-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/DTXSID1025803 (accessed July 22, 2018), 1-Octacosanol

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

-

10.9 (5)

-

12.1

-

8.16 to 13.6

-

Water Solubility

-

1.82e-07 (4)

-

1.04e-07

-

3.40e-13 to 5.18e-07

mol/L

Density

-

8.10e-01 (2)

-

8.10e-01

-

7.78e-01 to 8.41e-01

g/cm^3

Flash Point

-

173 (2)

-

173

-

135 to 211

°C

Melting Point

83.2 (4)

100 (4)

83.2

80.3

83.0 to 83.3

62.5 to 177

°C

Boiling Point

428 (1)

440 (5)

-

428

428

420 to 471

°C

Surface Tension

-

32.2 (2)

-

32.2

-

32.2

dyn/cm

Thermal Conductivity

-

165 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.40e-09 (4)

-

2.28e-09

-

3.60e-10 to 1.67e-08

mmHg

Viscosity

-

52.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

5.67e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

133 (1)

- - - -

cm^3

Molar Volume

-

488 (1)

- - - -

cm^3

Polarizability

-

52.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

10.9 (5)

12.1

8.16 to 13.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

12.6

Not Available

Not Available

NICEATM

8.18

Not Available

Available

ACD/Labs Consensus

12.1

Not Available

Not Available

ACD/Labs

13.6

Not Available

Not Available

OPERA

8.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.82e-07 (4)

1.04e-07

3.40e-13 to 5.18e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.40e-13 mol/L

Not Available

Not Available

NICEATM

5.18e-07 mol/L

Not Available

Available

TEST

1.84e-07 mol/L

TEST Report

Not Available

OPERA

2.47e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.10e-01 (2)

8.10e-01

7.78e-01 to 8.41e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.41e-01 g/cm^3

Not Available

Not Available

TEST

7.78e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

173 (2)

173

135 to 211

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 °C

Not Available

Not Available

TEST

211 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

83.2 (4)

83.2

83.0 to 83.3

Predicted

100 (4)

80.3

62.5 to 177

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

83.3 °C

TCI

83.0 °C

Biosynth

83.0 °C

PhysPropNCCT

83.3 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

177 °C

Not Available

Not Available

NICEATM

80.9 °C

Not Available

Available

TEST

62.5 °C

TEST Report

Not Available

OPERA

79.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

428 (1)

-

428

Predicted

440 (5)

428

420 to 471

Experimental

Source

Result

Biosynth

428 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

471 °C

Not Available

Not Available

NICEATM

427 °C

Not Available

Available

ACD/Labs

428 °C

Not Available

Not Available

TEST

452 °C

TEST Report

Not Available

OPERA

420 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.2 (2)

32.2

32.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.2 dyn/cm

Not Available

Not Available

TEST

32.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

165 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

165 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.40e-09 (4)

2.28e-09

3.60e-10 to 1.67e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67e-08 mmHg

Not Available

Available

ACD/Labs

3.99e-09 mmHg

Not Available

Not Available

TEST

3.60e-10 mmHg

TEST Report

Not Available

OPERA

5.78e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

52.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

52.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.67e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

488 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

488 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

52.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

10200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

116 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.62e-01 (1)

- - - -

days

Bioconcentration Factor

-

81.5 (3)

-

78.1

-

41.2 to 125

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

10200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10200 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

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

116 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.62e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.62e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

81.5 (3)

78.1

41.2 to 125

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

78.1

Not Available

Available

TEST

41.2

TEST Report

Not Available

OPERA

125

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Octacosanol
Octacosan-1-ol
557-61-9 Active CAS-RN
Cluytyl alcohol
EINECS 209-181-2
Montanyl alcohol
NSC 10770
OCTACOSANOL-1
UNII-81I2215OVK FDA Registry Number
n-octacosanol
octacosyl alcohol
octacosan-1-ol
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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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