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Decaethylene glycol, mono(p-octylphenyl) ether
3151-30-2 | DTXSID00185407

Searched by CAS-RN: Found 1 result for '3151-30-2'.

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Intrinsic Properties

Molecular Formula: C34H62O11

Average Mass: 646.859 g/mol

Monoisotopic Mass: 646.429213 g/mol

Structural Identifiers

IUPAC Name: 29-(4-Octylphenoxy)-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol

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

InChI String: InChI=1S/C34H62O11/c1-2-3-4-5-6-7-8-33-9-11-34(12-10-33)45-32-31-44-30-29-43-28-27-42-26-25-41-24-23-40-22-21-39-20-19-38-18-17-37-16-15-36-14-13-35/h9-12,35H,2-8,13-32H2,1H3

InChIKey: AKBZTYMWSLYNCH-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/DTXSID00185407 (accessed May 25, 2018), Decaethylene glycol, mono(p-octylphenyl) ether

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.68 (5)

-

2.63

-

2.40 to 6.75

-

Water Solubility

-

3.89e-05 (4)

-

4.54e-06

-

2.31e-06 to 1.44e-04

mol/L

Density

-

1.07 (1)

- - - -

g/cm^3

Flash Point

-

326 (2)

-

326

-

287 to 365

°C

Melting Point

-

100 (4)

-

67.7

-

-28.1 to 295

°C

Boiling Point

-

554 (5)

-

536

-

434 to 680

°C

Surface Tension

-

41.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

183 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.46e-09 (4)

-

8.94e-12

-

0.0 to 9.83e-09

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

1.23e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.68 (5)

2.63

2.40 to 6.75

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.62

Not Available

Not Available

NICEATM

6.75

Not Available

Available

ACD/Labs Consensus

3.98

Not Available

Not Available

ACD/Labs

2.40

Not Available

Not Available

OPERA

2.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.89e-05 (4)

4.54e-06

2.31e-06 to 1.44e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.31e-06 mol/L

Not Available

Not Available

NICEATM

3.12e-06 mol/L

Not Available

Available

OPERA

5.97e-06 mol/L

OPERA Model Report

Available

TEST

1.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

326 (2)

326

287 to 365

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

365 °C

Not Available

Not Available

TEST

287 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

100 (4)

67.7

-28.1 to 295

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

295 °C

Not Available

Not Available

NICEATM

78.6 °C

Not Available

Available

OPERA

56.8 °C

OPERA Model Report

Available

TEST

-28.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

554 (5)

536

434 to 680

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

675 °C

Not Available

Not Available

NICEATM

445 °C

Not Available

Available

ACD/Labs

680 °C

Not Available

Not Available

OPERA

434 °C

OPERA Model Report

Available

TEST

536 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

41.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

183 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.46e-09 (4)

8.94e-12

0.0 to 9.83e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

9.83e-09 mmHg

OPERA Model Report

Available

TEST

1.67e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.23e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

20500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.91e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.23 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.24 (1)

- - - -

days

Bioconcentration Factor

-

287 (3)

-

33.3

-

5.20 to 823

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

20500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

20500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.91e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.91e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.23 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.24 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

287 (3)

33.3

5.20 to 823

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

823

Not Available

Available

OPERA

33.3

OPERA Model Report

Available

TEST

5.20

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Decaethylene glycol, mono(p-octylphenyl) ether
29-(4-Octylphenoxy)-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol
3,6,9,12,15,18,21,24,27-Nonaoxanonacosan-1-ol, 29-(4-octylphenoxy)-
3151-30-2 Active CAS-RN
BRN 2230674
3,6,9,12,15,18,21,24,27-Nonaoxanonacosan-1-ol, 29-(4-octylphenoxy)-
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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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