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EC number: 258-207-9 | CAS number: 52829-07-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable method
- Principles of method if other than guideline:
- calculated: SRC - HENRYWIN v3.20: Bond estimation method
- GLP compliance:
- no
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is not within the model's applicability domain.
- Executive summary:
Henry´s Law constant (HLC) using HENRYWIN v3.2: Estimation Domain (QPRF)
According to the User Guide Help currently there is no universally accepted definition of the model domain. However, users may wish to consider the possibility that estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given bond or correction factor than the maximum for all training set compounds.
The dataset used for regression the Bond and Group contribution methods via least-square analysis consisted of 442 compounds (see User Guide Help, Appendix G).
Estimation Domain: Molecular Weight:
Range for the 442 compound dataset:
- Minimum = 26.04
- Maximum=451.47
- Average = 144.64
The substance has a molecular weight of 480,47 g/mol which is not in the range of the method´s dataset.
Estimation Domain: Bond Contribution Values and Bond Method Correction Factors:
Appendix D and Appendix E give for each bond contribution and correction factor used in regressing the Bond Methodology the maximum number of instances of that bond or correction factor in any of the training set compounds (see User Guide Help, Appendix D and E).
All Bonds and Correction factors were identified by the model and assigned with bond contribution/correction values. No method (Bond or Group contribution method) yields an estimate resulting in “Missing Fragments”.
The number of bonds and correction factors of the substance did exceed the maximum number of instances of each bond and factor occurring in any single compound of the training data set.
Based on these data the assessment for the substance can still be considered to be accurate.
References:
User Guide Help. On-Line HENRYWIN™User's Guide: Appendix E: Bond Method Correction Factors Used by HENRYWIN.
User Guide Help. On-Line HENRYWIN™User's Guide: Appendix D: Bond Method Contribution Values used by HENRYWIN.
User Guide Help. On-Line HENRYWIN™User's Guide: Appendix G. Chemicals Used to Derive Bond Contribution Values & Correction Factors.
Identified number of bonds and correction factors for the current substance.
Model: HENRYWIN 3.20 Substance: Tinuvin 770 CAS-#: 52829-07-9 SMILES: O=C(OC(CC(NC1(C)C)(C)C)C1)CCCCCCCCC(=O)OC(CC(NC2(C)C)(C)C)C2 HLC Appendix D, Table D-1 Bond Coefficient Value No. Compounds in Training Set containing the Bond Maximum No. of instances of each Bond occurring in any single compound Comment No. of instances of each bond found for the current substance C-H -0,119677 284 27 Hydrogen bond 50 N-H 1,283513 16 4 Hydrogen bond 2 C-C 0,116304 200 9 23 C-CO 1,70572 41 2 2 C-N 1,300997 20 3 4 C-O 1,085473 83 4 2 CO-O 0,071447 36 2 2
Reference
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 1.59E-012 atm-m3/mole (1.61E-007 Pa-m3/mole)
Group Est: Incomplete
SMILES : O=C(OC(CC(NC1(C)C)(C)C)C1)CCCCCCCCC(=O)OC(CC(NC2(C)C)(C)C)C2
CHEM : Tinuvin 770
MOL FOR: C28 H52 N2 O4
MOL WT : 480.74
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 50 Hydrogen to Carbon (aliphatic) Bonds | | -5.9838
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 23 C-C | | 2.6750
FRAGMENT | 2 C-CO | | 3.4114
FRAGMENT | 4 C-N | | 5.2040
FRAGMENT | 2 C-O | | 2.1709
FRAGMENT | 2 CO-O | | 0.1429
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 10.187
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.59E-012 atm-m3/mole
= 6.49E-011 unitless
= 1.61E-007 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 8 CH3 (X) | | -4.96
| 10 CH2 (C)(C) | | -1.50
| 2 CH2 (C)(CO) | | -0.30
| 2 CH (C)(C)(O) | | 0.24
| 2 CO (C)(O) | | 8.18
5
| 2 O (C)(CO) | | -1.06
| 2 N-H (C)(C) | | 8.74
| MISSING Value for: C (N)(C)(C)(C)
| MISSING Value for: C (C)(C)(C)(N)
| MISSING Value for: C (N)(C)(C)(C)
| MISSING Value for: C (C)(C)(C)(N)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 9.34
--------+-----------------------------------------------+------------+--------
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: 8.671E-009 atm-m3/mole (8.786E-004 Pa-m3/mole)
VP: 3.73E-010 mm Hg (source: MPBPVP)
WS: 0.0272 mg/L (source: WSKOWWIN)
Description of key information
From the water surface, the substance will not evaporate into the atmosphere.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
Henry´s law constant was estimated by SRC HENRYWIN v3.20 (BASF SE, 2010).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.