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Bisphenol A
80-05-7 | DTXSID7020182

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID7020182'.

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Intrinsic Properties

Molecular Formula: C15H16O2

Average Mass: 228.291 g/mol

Monoisotopic Mass: 228.115030 g/mol

Structural Identifiers

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

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

InChI String: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

InChIKey: IISBACLAFKSPIT-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/DTXSID7020182 (accessed April 24, 2018), Bisphenol A

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

3.32 (1)

3.29 (5)

-

3.43

3.32

2.40 to 3.64

-

Water Solubility

5.26e-04 (1)

9.64e-04 (4)

-

1.00e-03

5.26e-04

5.44e-04 to 1.31e-03

mol/L

Density

-

1.17 (2)

-

1.17

-

1.14 to 1.20

g/cm^3

Flash Point

-

190 (2)

-

190

-

188 to 192

°C

Melting Point

155 (7)

139 (4)

156

138

153 to 156

125 to 157

°C

Boiling Point

200 (1)

363 (5)

-

360

200

343 to 401

°C

Surface Tension

-

46.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

150 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.37e-07 (4)

-

3.43e-07

-

6.83e-08 to 2.59e-06

mmHg

Viscosity

-

9.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.38 (1)

- - - - -

Henry's Law

-

1.26e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

68.2 (1)

- - - -

cm^3

Molar Volume

-

200 (1)

- - - -

cm^3

Polarizability

-

27.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.32 (1)

-

3.32

Predicted

3.29 (5)

3.43

2.40 to 3.64

Experimental

Source

Result

PhysPropNCCT

3.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.64

Not Available

Not Available

NICEATM

2.40

Not Available

Available

ACD/Labs Consensus

3.63

Not Available

Not Available

ACD/Labs

3.43

Not Available

Not Available

OPERA

3.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

5.26e-04 (1)

-

5.26e-04

Predicted

9.64e-04 (4)

1.00e-03

5.44e-04 to 1.31e-03

Experimental

Source

Result

PhysPropNCCT

5.26e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.56e-04 mol/L

Not Available

Not Available

NICEATM

1.31e-03 mol/L

Not Available

Available

TEST

1.24e-03 mol/L

TEST Report

Not Available

OPERA

5.44e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.14 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

190 (2)

190

188 to 192

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

192 °C

Not Available

Not Available

TEST

188 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

155 (7)

156

153 to 156

Predicted

139 (4)

138

125 to 157

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

153 °C

Jean-Claude Bradley Open Melting Point Dataset

156 °C

TCI

156 °C

Merck Millipore

156 °C

Alfa Aesar

156 °C

Alfa Aesar

156 °C

PhysPropNCCT

153 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

132 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

TEST

125 °C

TEST Report

Not Available

OPERA

144 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

200 (1)

-

200

Predicted

363 (5)

360

343 to 401

Experimental

Source

Result

Alfa Aesar

200 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

364 °C

Not Available

Not Available

NICEATM

350 °C

Not Available

Available

ACD/Labs

401 °C

Not Available

Not Available

TEST

360 °C

TEST Report

Not Available

OPERA

343 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

150 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.37e-07 (4)

3.43e-07

6.83e-08 to 2.59e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.51e-07 mmHg

Not Available

Available

ACD/Labs

5.34e-07 mmHg

Not Available

Not Available

TEST

2.59e-06 mmHg

TEST Report

Not Available

OPERA

6.83e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.26e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

200 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1340 (2)

-

1340

-

1240 to 1440

L/kg

Atmos. Hydroxylation Rate

-

1.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

1.86 (1)

1.46 (1)

- - - -

days

Bioaccumulation Factor

-

173 (1)

- - - - -

Bioconcentration Factor

43.7 (1)

93.5 (5)

-

72.0

43.7

43.7 to 173

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1340 (2)

1340

1240 to 1440

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1240 L/kg

Not Available

Not Available

OPERA

1440 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

1.86 (1)

-

-
Predicted

1.46 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.86 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

173 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

173

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

43.7 (1)

-

43.7

Predicted

93.5 (5)

72.0

43.7 to 173

Experimental

Source

Result

PhysPropNCCT

43.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

173

Not Available

Not Available

EPISUITE

72.0

Not Available

Not Available

NICEATM

61.8

Not Available

Available

TEST

117

TEST Report

Not Available

OPERA

43.7

OPERA Model Report

Available

Found 139 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Bisphenol A
4,4'-(Propane-2,2-diyl)diphenol
Phenol, 4,4'-(1-methylethylidene)bis-
80-05-7 Active CAS-RN
BPA
4,4’-Propane-2,2-diyldiphenol
Phenol, 4,4'-(1-methylethylidene)bis-
4-06-00-06717 Beilstein Registry Number
(4,4'-Dihydroxydiphenyl)dimethylmethane
2,2-Bis(4'-hydroxyphenyl) propane
2,2'-Bis(4-hydroxyphenyl)propane
2,2-BIS-(4-HYDROXY-PHENYL)-PROPANE
2,2-Bis(4-hydroxyphenyl)propane
2,2-Bis(p-hydroxyphenyl)propane
2,2-Di(4-Hydroxyphenyl) Propane
2,2-DI(4-HYDROXYPHENYL)PROPANE
2,2-Di(4-phenylol)propane
4,4'-(1-Methylethylidene)bisphenol
4,4'-Bisphenol A
4,4'-DIHYDROXYPHENYL-2,2-PROPANE
4,4'-isopropilidendifenol
4,4'-Isopropylidendiphenol
4,4'-Isopropylidene bisphenol
4,4-ISOPROPYLIDENE DIPHENYL
4,4'-Isopropylidenebis[phenol]
4,4'-isopropylidenediphenol
4,4'-Methylethylidenebisphenol
Bis(4-hydroxyphenyl)dimethylmethane
Bis(p-hydroxyphenyl)propane
BIS[PHENOL], 4,4'-(1-METHYLETHYLIDENE)-
BISPHENOL, 4,4'-(1-METHYLETHYLIDENE)-
BISPHENOL-A
Diphenol methylethylidene
Diphenylolpropane
Hidorin F 285
Isopropylidenebis(4-hydroxybenzene)
NSC 1767
NSC 17959
p,p'-Bisphenol A
p,p'-Dihydroxydiphenylpropane
P,P'-ISOPROPYLIDENE DIPHENOL
p,p'-Isopropylidenebisphenol
p,p'-Isopropylidenediphenol
Parabis
Parabis A
Phenol, 4,4'-isopropylidenedi-
Pluracol 245
Rikabanol
β,β'-Bis(p-hydroxyphenyl)propane
2,2-Bis(hydroxyphenyl)propane
BRN 1107700
beta-Di-p-hydroxyphenylpropane
EINECS 201-245-8
NCI-C50635
Phenol, 4,4'-dimethylmethylenedi-
Phenol, (1-methylethylidene)bis-
Propane, 2,2-bis(p-hydroxyphenyl)-
UNII-MLT3645I99 FDA Registry Number
(1-methylethylidene)bis-Phenol
1,1'-(1-Methylethylidene)bisphenylol, 9CI
2, 2-Bis(4-hydroxyphenyl)propane
2, 2-Bis(hydroxyphenyl)propane
2, 2-Di(4-phenylol)propane
2,2'-Bis(4-hydroxyphenyl)propane
2,2-(4,4'-Dihydroxydiphenyl)propane
2,2-(4,4-Dihydroxydiphenyl)propane
2,2-Bis (4-hydroxyphenol) propane
2,2-Bis(4'-hydroxyphenyl)propane
2,2-Bis(4,4'-hydroxyphenyl)propane
2,2-Bis(hydroxyphenyl)propane
2,2-Bis(p-hydroxyphenyl)-Propane
2,2-Bis-4'-hydroxyfenylpropan
2,2-Bis[4-Hydroxyphenyl]propane
2,2-Di-(4'-Hydroxyphenyl)-propane
4, 4'-Bisphenol A
4, 4'-Dihydroxydiphenyl-2,2-propane
4, 4'-Dihydroxydiphenyldimethylmethane
4, 4'-Dihydroxydiphenylpropane
4,4' Isopropylidinediphenol
4,4'-(1-Methylethane-1,1-diyl)diphenol
4,4'-(1-Methylethylidene)bis-Phenol
4,4'-(1-Methylethylidene)bisphenol, 9CI
4,4'-(Propane-2,2-diyl)diphenol
4,4'-Dihydroxdiphenylpropane
4,4'-Dihydroxy-2,2-diphenylpropane
4,4'-Dihydroxydiphenyl-2,2-propane
4,4'-Dihydroxydiphenyldimethylmethane
4,4'-Dihydroxydiphenylpropane
4,4'-Dimethylmethylenedi-Phenol
4,4'-Dimethylmethylenediphenol
4,4'-ISOPROPYLIDENE-DIPHENOL
4,4'-ISOPROPYLIDENEDIPHENOL (BISPHENOL A)
4,4'-Isopropylidene diphenol
4,4'-Isopropylidenebisphenol
4,4'-Isopropylidenedi-Phenol
4,4'-Isopropylidenediphenol B
4,4'-Isopropylidenediphenol, 8CI
4,4'-Propane-2,2-diyldiphenol
4,4-Isopropylidenediphenol
4,4[-Isopropylidenediphenol
4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenol
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Biphenol a
Bis(4-hyd roxyphenyl) dimethylmethane
Bis(4-hydroxyphenyl) dimethylmethane
Bis(4-hydroxyphenyl) propane
Bis(4-hydroxyphenyl)propane
Bisferol a
Bisphenol
Bisphenol a (bpa)
Bisphenol a, disodium salt
Bisphenol a, sodium salt
Bisphenol a.
Di-2,2-(4-Hydroxyphenyl)propane
Dian
Diano
Dimethyl bis(p-hydroxyphenyl)methane
Dimethylbis(p-hydroxyphenyl)methane
Dimethylmethylene-p,p'-diphenol
Hydrogenated bisphenol a
Ipognox 88
Millad hbpa
P, p'-Dihydroxydiphenyldimethylmethane
P, p'-Dihydroxydiphenylpropane
P, p'-Isopropylidenediphenol
P,p'-Dihydroxydiphenyldimethylmethane
Rikabanol
Ucar bisphenol HP
Ucar bisphenol a
beta, beta'-Bis(p-hydroxyphenyl)propane
beta,beta'-Bis(p-hydroxyphenyl)propane
beta,beta-Di-(p-hydroxyphenyl)propane
beta-Di-(p-hydroxyphenyl)propane
beta-Di-p-hydroxyphenylpropane
137885-53-1 Deleted CAS-RN
146479-75-6 Deleted CAS-RN
27360-89-0 Deleted CAS-RN
28106-82-3 Deleted CAS-RN
37808-08-5 Deleted CAS-RN
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Toxics Release Inventory


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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

3.80e-05

4.92e-05

4.33e-05

Ages 12-19

2.55e-05

3.38e-05

2.93e-05

Ages 20-65

2.79e-05

3.27e-05

3.02e-05

Ages 65+

1.91e-05

2.31e-05

2.10e-05

BMI > 30

2.38e-05

2.74e-05

2.55e-05

BMI < 30

3.02e-05

3.30e-05

3.16e-05

Repro. Age Females

2.83e-05

3.31e-05

3.06e-05

Females

2.58e-05

3.03e-05

2.80e-05

Males

2.94e-05

3.37e-05

3.15e-05

Total

2.86e-05

3.08e-05

2.97e-05

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279th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

6.30e-05

5.82e-03

Ages 12-19

2.68e-05

2.00e-03

Ages 20-65

2.05e-05

1.61e-03

Ages 65+

1.61e-05

2.18e-03

BMI > 30

1.69e-05

1.45e-03

BMI < 30

2.67e-05

2.26e-03

Repro. Age Females

1.11e-05

1.57e-03

Females

1.11e-05

9.09e-04

Males

3.89e-05

3.34e-03

Total

2.11e-05

2.00e-03

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