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Aldrin
309-00-2 | DTXSID8020040

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID8020040'.

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Intrinsic Properties

Molecular Formula: C12H8Cl6

Average Mass: 364.9 g/mol

Monoisotopic Mass: 361.875717 g/mol

Structural Identifiers

IUPAC Name: (1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene

SMILES: ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl

InChI String: InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-

InChIKey: QBYJBZPUGVGKQQ-SJJAEHHWSA-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/DTXSID8020040 (accessed April 26, 2018), Aldrin

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

6.50 (1)

5.94 (4)

-

6.06

6.50

5.32 to 6.32

-

Water Solubility

4.66e-08 (1)

9.46e-08 (3)

-

9.23e-08

4.66e-08

7.42e-08 to 1.17e-07

mol/L

Density

-

1.74 (2)

-

1.74

-

1.73 to 1.74

g/cm^3

Flash Point

-

181 (2)

-

181

-

176 to 186

°C

Melting Point

-

131 (3)

-

133

-

91.1 to 170

°C

Boiling Point

-

341 (4)

-

340

-

300 to 385

°C

Surface Tension

-

55.3 (1)

- - - -

dyn/cm

Vapor Pressure

1.20e-04 (1)

2.25e-04 (4)

-

7.26e-05

1.20e-04

8.75e-06 to 7.45e-04

mmHg

LogKoa: Octanol-Air

8.08 (1)

9.41 (1)

- - - - -

Henry's Law

4.40e-05 (1)

5.61e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

77.7 (1)

- - - -

cm^3

Molar Volume

-

211 (1)

- - - -

cm^3

Polarizability

-

30.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

6.50 (1)

-

6.50

Predicted

5.94 (4)

6.06

5.32 to 6.32

Experimental

Source

Result

PhysPropNCCT

6.50

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.32

Not Available

Available

ACD/Labs Consensus

5.91

Not Available

Not Available

ACD/Labs

5.32

Not Available

Not Available

OPERA

6.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

4.66e-08 (1)

-

4.66e-08

Predicted

9.46e-08 (3)

9.23e-08

7.42e-08 to 1.17e-07

Experimental

Source

Result

PhysPropNCCT

4.66e-08 mol/L

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.42e-08 mol/L

Not Available

Available

TEST

1.17e-07 mol/L

TEST Report

Not Available

OPERA

9.23e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.74 (2)

1.74

1.73 to 1.74

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73 g/cm^3

Not Available

Not Available

TEST

1.74 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

181 (2)

181

176 to 186

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 °C

Not Available

Not Available

TEST

176 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

131 (3)

133

91.1 to 170

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

91.1 °C

Not Available

Available

TEST

170 °C

TEST Report

Not Available

OPERA

133 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

341 (4)

340

300 to 385

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

300 °C

Not Available

Available

ACD/Labs

385 °C

Not Available

Not Available

TEST

356 °C

TEST Report

Not Available

OPERA

324 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

1.20e-04 (1)

-

1.20e-04

Predicted

2.25e-04 (4)

7.26e-05

8.75e-06 to 7.45e-04

Experimental

Source

Result

PhysPropNCCT

1.20e-04 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.45e-04 mmHg

Not Available

Available

ACD/Labs

8.75e-06 mmHg

Not Available

Not Available

TEST

5.77e-05 mmHg

TEST Report

Not Available

OPERA

8.76e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental

8.08 (1)

-

-
Predicted

9.41 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

8.08

Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

4.40e-05 (1)

-

-
Predicted

5.61e-05 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

4.40e-05 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.61e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

77.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

211 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

211 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

49000 (1)

47400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

363 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

23.4 (1)

31.1 (1)

- - - -

days

Bioconcentration Factor

5500 (1)

6210 (3)

-

7250

5500

4020 to 7350

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

49000 (1)

-

-
Predicted

47400 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

49000 L/kg

Predicted

Source

Result

Calculation Details

QMRF

OPERA

47400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

363 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

363 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

23.4 (1)

-

-
Predicted

31.1 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

23.4 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

31.1 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental

5500 (1)

-

5500

Predicted

6210 (3)

7250

4020 to 7350

Experimental

Source

Result

PhysPropNCCT

5500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7350

Not Available

Available

TEST

4020

TEST Report

Not Available

OPERA

7250

OPERA Model Report

Available

Found 40 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aldrin
(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aS,5S,8R,8aR)-
309-00-2 Active CAS-RN
1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1.alpha.,4.alpha.,4a.beta.,5.alpha.,8.alpha.,8a.beta.)-1,4:5,8-Dimethanonaphthalene
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aS,5S,8R,8aR)-rel-
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexachloro-1,4-endo-exo-5,8-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-(1α,4α,4aβ,5α,8α,8aβ)1,4 ,5,8-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-(1α,4α,4aβ,5β,8β,8aβ)-1,4,5,8-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4,5,8-endo, endodimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4-endo-exo-5,8-dimethanonaphthalene
1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo-1,4-exo-5,8-dimethanonaphthalene
1,4,5,8-Dimethanonaphthalene, 1,2,3,4,10,10-10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (α,4α,4β,5α,8α,8aβ)-
1,4,5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro (1α,4α,4aβ,5β,8β,8aβ)-
1,4,5,8-Dimethanonaphthalene,1,2,3,4,10,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-,(1α,4α,4aβ,5α,8α,8β)-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1α,4α,4aβ,5α,8α,8aβ)-
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, endo,exo-
1,4:5,8-Dimethanonaphthalene,1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a- hexahydro-(1α,4α,4aβ,5α,8α,8aβ)-
Aldocit
Aldrin[1,4,5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro (1 α,4α,4aβ,5β,8β,8aβ)-]
aldrine
Kortofin
Octalene
Seedrin
Tatuzinho
Aldrex 30 E.C.
Aldrite
Aldrosol
Caswell No. 012
Compound 118
EINECS 206-215-8
EPA Pesticide Chemical Code 045101
Hexachlorohexahydro-endo-exo-dimethanonaphthalene
(1alpha,4alpha,4abeta,5alpha,8alpha,8abeta)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
NCI-C00044
NSC 8937
RCRA waste number P004
Soilgrin
UNII-OZE3CLY605 FDA Registry Number
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5106th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.44e-07

1.07e-05

Ages 12-19

1.49e-07

6.47e-06

Ages 20-65

9.69e-08

7.06e-06

Ages 65+

1.20e-07

7.65e-06

BMI > 30

1.10e-07

7.25e-06

BMI < 30

1.37e-07

7.93e-06

Repro. Age Females

1.43e-07

6.75e-06

Females

9.85e-08

7.22e-06

Males

1.05e-07

5.46e-06

Total

1.27e-07

6.43e-06

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