Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
- 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

Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- 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: Non-GLP accepted calculation method
- Principles of method if other than guideline:
- EPI Suite AOP Program (v1.92)
- GLP compliance:
- no
- % Degr.:
- 50
- Sampling time:
- 1.4 d
- Conclusions:
- Indirect photolysis rate constants range from 12.7 E-12 to 11.3 E-12 cm³/(molecule*sec). 50% degradation after 1.3 to 1.4 days.
Reference
SMILES : O=C(OCCCC)CCCCC(=O)OCCCC
CHEM : Hexanedioic acid, dibutyl ester
MOL FOR: C14 H26 O4
MOL WT : 258.36
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 12.6729 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 12.6729 E-12 cm3/molecule-sec
HALF-LIFE = 1.266 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 30.384 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
SMILES : O=C(OCCCC)CCCC(=O)OCCCC
CHEM : PENTANEDIOIC ACID, DIBUTYL ESTER
MOL FOR: C13 H24 O4
MOL WT : 244.33
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 11.2598 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 11.2598 E-12 cm3/molecule-sec
HALF-LIFE = 1.425 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 34.197 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
Hydroxyl Radical Reaction Rate
The accuracy of the estimation methods used by the Atmospheric Oxidation Program can be examined by comparing a list of more than 640 experimentally determined hydroxyl radical rate constants to the program's estimated rate constants.
The statistical accuracy is as follows :
AOPWIN
correlation coefficient (r^2) 0.963
standard deviation (sd) 0.218
absolute mean error (me) 0.127
Over 90 percent of the estimated rate constants for the 647 different chemicals are within a factor of two of the experiment value.
Over 95 percent of the estimates are within a factor of three of experimental.
This can be compared to the PCFAP program (Fate of Atmospheric Pollutants) of the U.S. EPA GEMS software which estimates the same rate constants as AOPWIN. For 617 compounds (PCFAP can not estimate or produces program errors for the remaining experimental values), PCFAP is within a factor of two for about 49 percent of the experimental values and within a factor of 3 for about 65 percent! PCFAP is particularly inaccurate for many compounds containing nitrogen, sulfur or phosphorus.
Description of key information
The half-life for the test compound in the atmosphere based on reaction with hydroxyl radicals was estimated using the Atmospheric Oxidation Program in EPI Suite.
Key value for chemical safety assessment
- Half-life in air:
- 1.4 d
Additional information
The estimated half-life for the test compound in air based on reaction with hydroxyl radicals is 1.4 days.
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.

EU Privacy Disclaimer
This website uses cookies to ensure you get the best experience on our websites.