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4-(1,1,3,3-Tetramethylbutyl)phenol
140-66-9 | DTXSID9022360

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9022360'.

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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-(2,4,4-Trimethylpentan-2-yl)phenol

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

InChI String: InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

InChIKey: ISAVYTVYFVQUDY-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/DTXSID9022360 (accessed July 20, 2018), 4-(1,1,3,3-Tetramethylbutyl)phenol

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

-

4.83 (5)

-

4.87

-

4.40 to 5.28

-

Water Solubility

-

3.08e-04 (4)

-

1.10e-04

-

2.34e-05 to 9.87e-04

mol/L

Density

-

9.66e-01 (2)

-

9.66e-01

-

9.35e-01 to 9.96e-01

g/cm^3

Flash Point

-

147 (2)

-

147

-

145 to 148

°C

Melting Point

83.4 (4)

80.6 (4)

83.8

75.8

81.5 to 84.5

70.8 to 99.9

°C

Boiling Point

-

280 (5)

-

282

-

263 to 293

°C

Surface Tension

-

33.7 (2)

-

33.7

-

32.0 to 35.5

dyn/cm

Thermal Conductivity

-

119 (1)

- - - -

mW/(m*K)

Vapor Pressure

4.78e-04 (1)

1.68e-03 (4)

-

1.77e-03

4.78e-04

8.50e-04 to 2.32e-03

mmHg

Viscosity

-

9.91 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.69 (1)

- - - - -

Henry's Law

-

7.86e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

65.0 (1)

- - - -

cm^3

Molar Volume

-

221 (1)

- - - -

cm^3

Polarizability

-

25.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.83 (5)

4.87

4.40 to 5.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.28

Not Available

Not Available

NICEATM

4.40

Not Available

Available

ACD/Labs Consensus

4.68

Not Available

Not Available

ACD/Labs

4.93

Not Available

Not Available

OPERA

4.87

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.08e-04 (4)

1.10e-04

2.34e-05 to 9.87e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.34e-05 mol/L

Not Available

Not Available

NICEATM

9.87e-04 mol/L

Not Available

Available

OPERA

8.80e-05 mol/L

OPERA Model Report

Available

TEST

1.32e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.66e-01 (2)

9.66e-01

9.35e-01 to 9.96e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.35e-01 g/cm^3

Not Available

Not Available

TEST

9.96e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

147 (2)

147

145 to 148

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 °C

Not Available

Not Available

TEST

145 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

83.4 (4)

83.8

81.5 to 84.5

Predicted

80.6 (4)

75.8

70.8 to 99.9

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

84.5 °C

TCI

83.0 °C

Merck Millipore

81.5 °C

PhysPropNCCT

84.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

72.8 °C

Not Available

Not Available

NICEATM

99.9 °C

Not Available

Available

TEST

78.8 °C

TEST Report

Not Available

OPERA

70.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

280 (5)

282

263 to 293

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

281 °C

Not Available

Not Available

NICEATM

283 °C

Not Available

Available

ACD/Labs

282 °C

Not Available

Not Available

TEST

293 °C

TEST Report

Not Available

OPERA

263 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.7 (2)

33.7

32.0 to 35.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.0 dyn/cm

Not Available

Not Available

TEST

35.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

119 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

4.78e-04 (1)

-

4.78e-04

Predicted

1.68e-03 (4)

1.77e-03

8.50e-04 to 2.32e-03

Experimental

Source

Result

PhysPropNCCT

4.78e-04 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.50e-04 mmHg

Not Available

Available

ACD/Labs

1.98e-03 mmHg

Not Available

Not Available

TEST

1.56e-03 mmHg

TEST Report

Not Available

OPERA

2.32e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.91 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.86e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.86e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

65.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

221 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

221 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2460 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.08 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

9.12e-01 (1)

8.16e-01 (1)

- - - -

days

Bioconcentration Factor

288 (1)

692 (3)

-

385

288

140 to 1550

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2460 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2460 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

4.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.08 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

9.12e-01 (1)

-

-
Predicted

8.16e-01 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

9.12e-01 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.16e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental

288 (1)

-

288

Predicted

692 (3)

385

140 to 1550

Experimental

Source

Result

PhysPropNCCT

288

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1550

Not Available

Available

TEST

140

TEST Report

Not Available

OPERA

385

OPERA Model Report

Available

Found 30 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-(1,1,3,3-Tetramethylbutyl)phenol
4-(2,4,4-Trimethylpentan-2-yl)phenol
Phenol, 4-(1,1,3,3-tetramethylbutyl)-
140-66-9 Active CAS-RN
4-tert-Octylphenol
4-(2,2,4-Trimethylpentan-2-yl)phenol
4-06-00-03484 Beilstein Registry Number
Phenol, 4-(1,1,3,3-tetramethylbutyl)-
4-(1,1,3,3-tetrametilbutil)fenol
4-(2,4,4-Trimethylpentan-2-yl)phenol
4-TERT.-OCTYLPHENOL
NSC 5427
NSC 7248
p-(1,1,3,3-Tetramethylbutyl)phenol
PARA-OCTYLPHENOL
Phenol, p-(1,1,3,3-tetramethylbutyl)-
p-Octylphenol
p-tert-Octylphenol
p-t-Octylphenol
BRN 0513992
EINECS 205-426-2
4-t-Octylphenol
para-tert-Octylphenol
Phenol, p-(tert-octyl)-
p-(1',1',3',3'-Tetramethylbutyl)fenol
p-terc.Oktylfenol
UNII-IOY9FVU3J3 FDA Registry Number
124765-79-3 Deleted CAS-RN
37769-53-2 Deleted CAS-RN
85771-77-3 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences (mg/kg-bw/day)

Lower 95th Limit

Upper 95th Limit

Median

Ages 6-11

2.92e-07

1.62e-06

7.16e-07

Ages 12-19

1.45e-07

1.61e-06

6.45e-07

Ages 20-65

1.28e-07

1.26e-06

4.87e-07

Ages 65+

9.05e-08

1.34e-06

4.48e-07

BMI > 30

1.36e-07

1.31e-06

5.25e-07

BMI < 30

9.96e-08

1.35e-06

5.02e-07

Repro. Age Females

9.53e-08

1.39e-06

5.10e-07

Females

1.26e-07

1.32e-06

5.01e-07

Males

9.17e-08

1.43e-06

4.97e-07

Total

1.07e-07

1.27e-06

4.79e-07

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70th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.13e-04

7.51e-03

Ages 12-19

7.03e-05

4.26e-03

Ages 20-65

9.32e-05

5.68e-03

Ages 65+

6.49e-05

4.72e-03

BMI > 30

6.78e-05

3.78e-03

BMI < 30

9.46e-05

4.16e-03

Repro. Age Females

8.61e-05

5.92e-03

Females

8.91e-05

6.24e-03

Males

7.10e-05

5.23e-03

Total

7.55e-05

4.88e-03

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