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Decyl disulfide
10496-18-1 | DTXSID80146874

Searched by CAS-RN: Found 1 result for '10496-18-1'.

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Intrinsic Properties

Molecular Formula: C20H42S2

Average Mass: 346.68 g/mol

Monoisotopic Mass: 346.272794 g/mol

Structural Identifiers

IUPAC Name: 1-(Decyldisulfanyl)decane

SMILES: CCCCCCCCCCSSCCCCCCCCCC

InChI String: InChI=1S/C20H42S2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3

InChIKey: IDJPKRIELSFBPE-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/DTXSID80146874 (accessed July 23, 2018), Decyl disulfide

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

-

10.1 (5)

-

10.7

-

8.22 to 11.3

-

Water Solubility

-

1.54e-07 (4)

-

1.17e-07

-

1.33e-11 to 3.82e-07

mol/L

Density

-

8.52e-01 (2)

-

8.52e-01

-

8.06e-01 to 8.97e-01

g/cm^3

Flash Point

-

180 (2)

-

180

-

172 to 189

°C

Melting Point

-

44.1 (4)

-

36.1

-

-11.3 to 116

°C

Boiling Point

-

397 (5)

-

401

-

370 to 427

°C

Surface Tension

-

32.4 (2)

-

32.4

-

31.4 to 33.4

dyn/cm

Vapor Pressure

-

1.55e-06 (4)

-

9.88e-07

-

3.99e-07 to 3.84e-06

mmHg

LogKoa: Octanol-Air

-

11.5 (1)

- - - - -

Henry's Law

-

3.94e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

111 (1)

- - - -

cm^3

Molar Volume

-

387 (1)

- - - -

cm^3

Polarizability

-

43.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

10.1 (5)

10.7

8.22 to 11.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

10.7

Not Available

Not Available

NICEATM

8.22

Not Available

Available

ACD/Labs Consensus

10.9

Not Available

Not Available

ACD/Labs

11.3

Not Available

Not Available

OPERA

9.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.54e-07 (4)

1.17e-07

1.33e-11 to 3.82e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33e-11 mol/L

Not Available

Not Available

NICEATM

3.82e-07 mol/L

Not Available

Available

OPERA

1.63e-08 mol/L

OPERA Model Report

Available

TEST

2.17e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.52e-01 (2)

8.52e-01

8.06e-01 to 8.97e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.97e-01 g/cm^3

Not Available

Not Available

TEST

8.06e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

180 (2)

180

172 to 189

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 °C

Not Available

Not Available

TEST

172 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

44.1 (4)

36.1

-11.3 to 116

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

116 °C

Not Available

Not Available

NICEATM

40.6 °C

Not Available

Available

OPERA

-11.3 °C

OPERA Model Report

Available

TEST

31.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

397 (5)

401

370 to 427

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

401 °C

Not Available

Not Available

NICEATM

370 °C

Not Available

Available

ACD/Labs

427 °C

Not Available

Not Available

OPERA

412 °C

OPERA Model Report

Available

TEST

374 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.4 (2)

32.4

31.4 to 33.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.4 dyn/cm

Not Available

Not Available

TEST

31.4 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.55e-06 (4)

9.88e-07

3.99e-07 to 3.84e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.99e-07 mmHg

Not Available

Available

ACD/Labs

4.07e-07 mmHg

Not Available

Not Available

OPERA

1.57e-06 mmHg

OPERA Model Report

Available

TEST

3.84e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.94e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.94e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

387 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

387 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

10100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.31e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

138 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.14 (1)

- - - -

days

Bioconcentration Factor

-

325 (3)

-

277

-

43.4 to 655

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

10100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.31e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.31e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

138 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.14 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

325 (3)

277

43.4 to 655

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

655

Not Available

Available

OPERA

277

OPERA Model Report

Available

TEST

43.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Decyl disulfide
1-(Decyldisulfanyl)decane
Decane, 1,1'-dithiobis-
10496-18-1 Active CAS-RN
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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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