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Phenoxyacetic acid
122-59-8 | DTXSID9025873

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9025873'.

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Intrinsic Properties

Molecular Formula: C8H8O3

Average Mass: 152.149 g/mol

Monoisotopic Mass: 152.047344 g/mol

Structural Identifiers

IUPAC Name: Phenoxyacetic acid

SMILES: OC(=O)COC1=CC=CC=C1

InChI String: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChIKey: LCPDWSOZIOUXRV-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/DTXSID9025873 (accessed July 16, 2018), Phenoxyacetic acid

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

1.34 (1)

1.30 (5)

-

1.34

1.34

1.02 to 1.42

-

Water Solubility

-

6.72e-02 (4)

-

6.46e-02

-

9.29e-03 to 1.30e-01

mol/L

Density

-

1.20 (2)

-

1.20

-

1.19 to 1.22

g/cm^3

Flash Point

-

123 (2)

-

123

-

115 to 130

°C

Melting Point

99.2 (9)

97.8 (4)

99.0

100

98.5 to 100

73.2 to 118

°C

Boiling Point

285 (4)

282 (5)

285

283

285

276 to 285

°C

Surface Tension

-

42.5 (2)

-

42.5

-

38.4 to 46.6

dyn/cm

Thermal Conductivity

-

152 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.34e-04 (4)

-

8.80e-04

-

2.27e-04 to 1.35e-03

mmHg

Viscosity

-

7.53 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.40 (1)

- - - - -

Henry's Law

-

3.40e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

39.1 (1)

- - - -

cm^3

Molar Volume

-

125 (1)

- - - -

cm^3

Polarizability

-

15.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.34 (1)

-

1.34

Predicted

1.30 (5)

1.34

1.02 to 1.42

Experimental

Source

Result

PhysPropNCCT

1.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33

Not Available

Not Available

NICEATM

1.02

Not Available

Available

ACD/Labs Consensus

1.37

Not Available

Not Available

ACD/Labs

1.34

Not Available

Not Available

OPERA

1.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.72e-02 (4)

6.46e-02

9.29e-03 to 1.30e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.69e-02 mol/L

Not Available

Not Available

NICEATM

1.30e-01 mol/L

Not Available

Available

TEST

4.23e-02 mol/L

TEST Report

Not Available

OPERA

9.29e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (2)

1.20

1.19 to 1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

123 (2)

123

115 to 130

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 °C

Not Available

Not Available

TEST

130 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

99.2 (9)

99.0

98.5 to 100

Predicted

97.8 (4)

100

73.2 to 118

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

98.5 °C

Jean-Claude Bradley Open Melting Point Dataset

100 °C

TCI

100 °C

Merck Millipore

98.5 °C

SynQuest

99.0 °C

SynQuest

99.0 °C

Alfa Aesar

99.5 °C

Alfa Aesar

99.5 °C

PhysPropNCCT

98.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

73.2 °C

Not Available

Not Available

NICEATM

116 °C

Not Available

Available

TEST

83.7 °C

TEST Report

Not Available

OPERA

118 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

285 (4)

285

285

Predicted

282 (5)

283

276 to 285

Experimental

Source

Result

Alfa Aesar

285 °C

Alfa Aesar

285 °C

Food and Agriculture Organization of the United Nations

285 °C

PhysPropNCCT

285 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

283 °C

Not Available

Not Available

NICEATM

282 °C

Not Available

Available

ACD/Labs

285 °C

Not Available

Not Available

TEST

276 °C

TEST Report

Not Available

OPERA

284 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.5 (2)

42.5

38.4 to 46.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.6 dyn/cm

Not Available

Not Available

TEST

38.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

152 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

152 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.34e-04 (4)

8.80e-04

2.27e-04 to 1.35e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.27e-04 mmHg

Not Available

Available

ACD/Labs

1.35e-03 mmHg

Not Available

Not Available

TEST

1.21e-03 mmHg

TEST Report

Not Available

OPERA

5.47e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.53 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.40e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.40e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

39.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

125 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

62.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.44e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.08 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.29 (3)

-

3.91

-

1.81 to 22.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

62.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

62.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.44e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.44e-12 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 - - -
Predicted

1.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.29 (3)

3.91

1.81 to 22.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

22.1

Not Available

Available

TEST

1.81

TEST Report

Not Available

OPERA

3.91

OPERA Model Report

Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenoxyacetic acid
Acetic acid, 2-phenoxy-
122-59-8 Active CAS-RN
POA
4-06-00-00634 Beilstein Registry Number
Acetic acid, phenoxy-
2-Phenoxyacetic acid
Acetic acid, 2-phenoxy-
Acetic acid, phenoxy
Acide phenoxyacetique
acido fenoxiacetico
Glycolic acid phenyl ether
NSC 9810
PHENOXYESSIGSAEURE
Phenoxyessigsaure
Phenoxyethanoic acid
BRN 0907949
EINECS 204-556-7
FEMA No. 2872
Glycollic acid phenyl ether
o-Phenylglycolic acid
Phenylglycolic acid, O-
UNII-YRC253429Q FDA Registry Number
Phenyl ether glycolic acid
2-phenoxyethanoic acid
Glycol acid phenyl ether
Phenoxyacetate
phenoxacetic acid
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5720th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.54e-07

1.47e-05

Ages 12-19

1.17e-07

6.73e-06

Ages 20-65

1.12e-07

7.18e-06

Ages 65+

1.04e-07

7.70e-06

BMI > 30

8.64e-08

6.83e-06

BMI < 30

1.24e-07

8.20e-06

Repro. Age Females

1.03e-07

8.97e-06

Females

9.52e-08

5.74e-06

Males

8.68e-08

7.23e-06

Total

1.05e-07

7.79e-06

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