Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2012

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
EBTBP is a high melting (456 degrees C) soild. REACH Guidance R.7.17.4 (pg 50) states solids with a high-melting temperature generally have poor solubility in any solvent. EBTBP's poor solubility has precluded development of specific methods of analysis. In lieu of a measured value, EBTBP's HLC was estimated using EPIv4.0. The KOAWIN module using the Bond method estimates the HLC at 25 deg C to be 3.64E-021 atm-m3/mole or 3.69E-016 Pa-m3/mole or 1.49E-019 unitless (see results section below). Thus, EBTBP is not expected to partition from water to air in any significant extent.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: estimation based on structure

Results and discussion

Henry's Law constant H
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
760 mm Hg
Remarks on result:
other: the estimated value was 3.69E-016 Pa-m3/mole which IUCLID converted to zero

Any other information on results incl. tables

EPI4.0 Output:

CHEM  : EBTBP

MOL FOR: C18 H4 Br8 N2 O4

MOL WT : 951.47

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

 HYDROGEN |  4 Hydrogen to Carbon (aliphatic) Bonds   |        | -0.4787

 FRAGMENT |  1 C-C                                                        |        | 0.1163

 FRAGMENT |  2 C-N                                                        |        | 2.6020

 FRAGMENT | 12 Car-Car                                                 |        | 3.1657

 FRAGMENT |  8 Car-Br                                                    |        | 1.9630

 FRAGMENT |  4 Car-CO                                               |        | 4.9549

 FRAGMENT |  4 CO-N                                                     |        | 9.7044

 FACTOR  |  * Two or more N-CO bonds                          |        | -3.2000

----------+---------------------------------------------+---------+----------

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 18.828

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 3.64E-021 atm-m3/mole

                               = 1.49E-019 unitless

                               = 3.69E-016 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

       |          2 CH2 (C)(N)                                                                |           | -0.16

       |          8 Car (Car)(Car)(Br)                                                                 | 3.92

       |          4 Car (Car)(Car)(CO)                                                   |           | -3.36

       |             MISSING Value for: CO (N)(Car)

       |             MISSING Value for: N (C)(CO)(CO)

       |             MISSING Value for: N (CO)(CO)(C)

       |             MISSING Value for: CO (Car)(N)

       |             MISSING Value for: CO (Car)(N)

       |             MISSING Value for: CO (Car)(N)

--------+-----------------------------------------------+------------+--------

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 0.40

--------+-----------------------------------------------+------------+--------

For Henry LC Comparison Purposes:

 Exper Database: none available

 User-Entered Henry LC: not entered

 Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

    HLC: 5.662E-015 atm-m3/mole (5.737E-010 Pa-m3/mole)

Applicant's summary and conclusion

Conclusions:
EBTBP is not expected to partition from water to air in any significant extent.
Executive summary:

EBTBP is a high melting (456 degrees C) soild. REACH Guidance R.7.17.4 (pg 50) states solids with a high-melting temperature generally have poor solubility in any solvent. EBTBP's poor solubility has precluded development of specific methods of analysis. In lieu of a measured value, EBTBP's HLC was estimated using EPIv4.0. The KOAWIN module using the Bond method estimates the HLC at 25 deg C to be 3.64E-021 atm-m3/mole or 3.69E-016 Pa-m3/mole or 1.49E-019 unitless (see results section below). Thus, EBTBP is not expected to partition from water to air in any significant extent.

The Bond method is based on molecular structure and is not sensitive to inclusion of measured values into EPI.