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Bisphenol B
77-40-7 | DTXSID4022442

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4022442'.

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Intrinsic Properties

Molecular Formula: C16H18O2

Average Mass: 242.318 g/mol

Monoisotopic Mass: 242.130680 g/mol

Structural Identifiers

IUPAC Name: 4,4'-(Butane-2,2-diyl)diphenol

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

InChI String: InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

InChIKey: HTVITOHKHWFJKO-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/DTXSID4022442 (accessed July 16, 2018), Bisphenol B

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

-

3.77 (5)

-

3.92

-

3.05 to 4.13

-

Water Solubility

-

4.69e-04 (4)

-

3.55e-04

-

1.21e-04 to 1.05e-03

mol/L

Density

-

1.15 (2)

-

1.15

-

1.12 to 1.18

g/cm^3

Flash Point

-

194 (2)

-

194

-

192 to 196

°C

Melting Point

122 (3)

137 (4)

121

139

121 to 126

131 to 140

°C

Boiling Point

-

371 (5)

-

366

-

349 to 412

°C

Surface Tension

-

45.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

143 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.79e-07 (4)

-

1.30e-07

-

3.89e-08 to 1.62e-06

mmHg

Viscosity

-

10.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.99 (1)

- - - - -

Henry's Law

-

2.71e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

72.8 (1)

- - - -

cm^3

Molar Volume

-

216 (1)

- - - -

cm^3

Polarizability

-

28.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.77 (5)

3.92

3.05 to 4.13

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.13

Not Available

Not Available

NICEATM

3.05

Not Available

Available

ACD/Labs Consensus

3.92

Not Available

Not Available

ACD/Labs

3.96

Not Available

Not Available

OPERA

3.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.69e-04 (4)

3.55e-04

1.21e-04 to 1.05e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.21e-04 mol/L

Not Available

Not Available

NICEATM

2.13e-04 mol/L

Not Available

Available

OPERA

4.97e-04 mol/L

OPERA Model Report

Available

TEST

1.05e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.12 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.12 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

192 to 196

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

196 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

122 (3)

121

121 to 126

Predicted

137 (4)

139

131 to 140

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

121 °C

TCI

126 °C

PhysPropNCCT

121 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

139 °C

Not Available

Not Available

NICEATM

138 °C

Not Available

Available

TEST

131 °C

TEST Report

Not Available

OPERA

140 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

366

349 to 412

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

375 °C

Not Available

Not Available

NICEATM

349 °C

Not Available

Available

ACD/Labs

412 °C

Not Available

Not Available

TEST

366 °C

TEST Report

Not Available

OPERA

351 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

143 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.79e-07 (4)

1.30e-07

3.89e-08 to 1.62e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.94e-08 mmHg

Not Available

Available

ACD/Labs

2.20e-07 mmHg

Not Available

Not Available

TEST

1.62e-06 mmHg

TEST Report

Not Available

OPERA

3.89e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.99

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.71e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.71e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

72.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

216 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

216 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

6620 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.63e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

153 (3)

-

143

-

118 to 197

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

6620 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6620 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.63e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.63e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

153 (3)

143

118 to 197

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

197

Not Available

Available

TEST

143

TEST Report

Not Available

OPERA

118

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Bisphenol B
4,4'-(Butane-2,2-diyl)diphenol
Phenol, 4,4'-(1-methylpropylidene)bis-
77-40-7 Active CAS-RN
EINECS 201-025-1
2,2-Bis(4-hydroxyphenyl)butane
UNII-1RC731TJJA FDA Registry Number
4,4'-(1-Methylpropylidene)bisphenol
4,4'-Dihydroxy-2,2-diphenylbutane
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4151st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.20e-07

2.15e-05

Ages 12-19

1.85e-07

9.78e-06

Ages 20-65

1.56e-07

1.43e-05

Ages 65+

1.80e-07

1.15e-05

BMI > 30

1.42e-07

1.04e-05

BMI < 30

1.97e-07

1.36e-05

Repro. Age Females

1.58e-07

1.56e-05

Females

1.90e-07

1.29e-05

Males

1.58e-07

1.64e-05

Total

1.66e-07

1.21e-05

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