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Chemicals Subject to TSCA Section 12(B) Export Notification Requirements (January 16, 2020)

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Chemicals Subject to TSCA Section 12(b) Export Notification Requirements (January 16, 2020) All of the chemical substances appearing on this list are subject to the Toxic Substances Control Act (TSCA) section 12(b) export notification requirements delineated at 40 CFR part 707, subpart D. The chemicals in the following tables are listed under three (3) sections: Substances to be reported by Notification Name; Substances to be reported by Mixture and Notification Name; and Category Tables. TSCA Regulatory Actions Triggering Section 12(b) Export Notification TSCA section 12(b) requires any person who exports or intends to export a chemical substance or mixture to notify the Environmental Protection Agency (EPA) of such exportation if any of the following actions have been taken under TSCA with respect to that chemical substance or mixture: (1) data are required under section 4 or 5(b), (2) an order has been issued under section 5, (3) a rule has been proposed or promulgated under section 5 or 6, or (4) an action is pending, or relief has been granted under section 5 or 7. Other Section 12(b) Export Notification Considerations The following additional provisions are included in the Agency's regulations implementing section 12(b) of TSCA (i.e. 40 CFR part 707, subpart D): (a) No notice of export will be required for articles, except PCB articles, unless the Agency so requires in the context of individual section 5, 6, or 7 actions. (b) Any person who exports or intends to export polychlorinated biphenyls (PCBs) or PCB articles, for any purpose other than disposal, shall notify EPA of such intent or exportation under section 12(b). PCBs and PCB articles have the definitions published in 40 CFR 761.3. (c) Any person who would be prohibited by a section 5 or 6 regulation from exporting a chemical substance or mixture, but who is granted an exemption by EPA to export that chemical substance or mixture, shall notify EPA under section 12(b) of such intent to export or exportation. (d) An exporter will be subject to possible enforcement action (including penalties) for not complying with the applicable provisions of section 12(b). Disclaimer This listing is intended simply as an information resource to facilitate compliance with TSCA section 12(b). While EPA has attempted to be as accurate as possible in compiling this list, exporters subject to the requirements of section 12(b) should be aware that this list may contain unintended errors or omissions, and that the absence of a chemical from this list does not mean that export of the chemical is exempt from section 12(b) reporting requirements. Exporters should be aware that they have an affirmative obligation to review the Federal Register for future publication of actions that may trigger section 12(b) reporting obligations. This list should not be relied upon in lieu of relevant Federal Register documents, orders, or the Code of Federal Regulations, and in the event of a conflict between this list and any Federal Register document, order, or the Code of Federal Regulations, this list will not be considered controlling. Exporters are encouraged to check this list from time to time, as EPA intends to revise it periodically, and will do so without prior public notice. EPA also encourages exporters or others to alert the Agency to any errors or omissions in the list Comments can be sent to [email protected]. Notes: 1. Chemical substances subject to TSCA section 4 actions "sunset after a specific period of time (see "Sunset 1 | Page Date/Status of TSCA Section 4 Testing, Reimbursement, and Reporting Requirements” and “TSCA Section 4- Triggered TSCA Section 12(b) Export Notification Requirements” at https://www.epa.gov/assessing-and- managing-chemicals-under-tsca/sunset-dates-chemicals-subject-final-tsca-section-4-test for the latest sunset table and further information). Be aware that a section 4 chemical that has "sunset" may also be the subject of another TSCA action triggering export notice requirements so that export notice may still be required. 2. In some instances, the CAS Registry Number originally cited has been revised or replaced by CAS since the issuance of the triggering TSCA action. Consequently, other information sources and indices may reference this "new" CAS number for the same chemical substance and may or may not cross-reference the originally cited CAS Registry Number contained in the TSCA regulatory action. Where EPA is aware of such changes, a cross- reference from the new CAS number to the originally published CAS number is provided. 3. TSCA section 12(b) export notification requirements corresponding to this action only apply to the chemical substances listed here insofar as they are components of exported fishing sinkers as described in the proposed TSCA section 6(a) rule at https://www.govinfo.gov/content/pkg/FR-1994-03-09/html/94-5298.htm 4. A unique identifier (UID) is assigned to each specific chemical identity for which the Administrator approves a request for protection from disclosure. It is not a specific chemical identity, nor a structurally descriptive generic name. TSCA section 14(g)(4); 15 USC 2613(g)(4). 2 | Page Table of Contents Press Ctrl+Click to go to the section. Press Ctrl+Home to return to the top of the document. 1. Substances to be reported by Notification Name ........................................................................................................... 4 2. Substances to be reported by Mixture and Notification Name ......................................................................................... 268 3. Category Tables: Substances to be reported by Category and Notification Name ...................................................... 268 Table A. Perfluoroalkyl Sulfonates (PFAS) Category .................................................................................................. 268 Table B. Polychlorinated Biphenyls (PCBs) Category ...................................................................................................... Table C. Polybrominated Diphenyl Ethers Category ....................................................................................................... Table D. Substances contaminated with Halogenated Dibenzodioxins (HDDs)/ Halogenated Dibenzofurans (HDFs) Category ...................................................................................................................................................................... Table E. Hexavalent Chromium Water Treatment Category ........................................................................................... Table F. Long Chain Perfluoroalkyl Carboxylate Category ............................................................................................... Table G. Nitrites of Alkali Metals (Group lA elements) Category .................................................................................... Table H. Alkylpyrrolidones Category ............................................................................................................................. Table I. Burkholderia Cepacian Complex Category ......................................................................................................... 3 | Page 1. Substances to be reported by Notification Name CAS, Accession, Unique TSCA §12(b) Notification Name Section CFR or PMN Identifier 40 CFR (Substituted-dialkyl(C=1~7)silyl)alkanenitrile (generic) (P-17-0354) 5(a)(2) 201720 721.11210 .alpha. Olefin sulfonate, sodium salts (generic) (P-88-2210) 5(e) P-88-2210 .alpha.-.omega.-Bis(alkenyl) polyglycol (generic) (P-96-0262) 5(e) 99742-80-0 40 CFR .alpha.-Olefin sulfonate, potassium salts (generic) (P-91-0100) 5(a)(2) P-91-0100 721.5425 40 CFR .alpha.-Olefin sulfonate, sodium salt (generic) (P-88-2210) 5(a)(2) P-88-2210 721.5450 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-(1-methylethoxy)propyl]-, monosodium salt 5(e) P-00-0577 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-(dimethylamino)propyl]-, disodium salt 5(e) P-99-1135 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-(dimethylamino)propyl]-, monosodium salt 5(e) P-00-0576 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-(hexyloxy)propyl]-, disodium salt, branched 5(e) P-99-1132 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-(hexyloxy)propyl]-, monosodium salt, branched 5(e) P-99-1133 .beta.-Alanine, N-(2-carboxyethyl)-N-[3-[(2,2-carboxyethyl)amino]propyl]-N-coco alkyl derivs., 5(e) P-00-0608 monosodium salts 40 CFR [(Dinitrophenyl)azo]-[2,4-diamino-5-methoxybenzene] derivatives (generic) (P-83-0817) 5(a)(2) 49435 721.1300 40 CFR [(Dinitrophenyl)azo]-[2,4-diamino-5-methoxybenzene] derivatives (generic) (P-83-0818) 5(a)(2) 49457 721.1300 40 CFR [(Disubstituted phenyl)]azo dihydro hydroxy alkyl oxo alkyl-substituted-pyridines (generic) (P-95-0510) 5(a)(2) 83748-27-0 721.8673 40 CFR [(Disubstituted phenyl)]azo dihydro hydroxy alkyl oxo alkyl-substituted-pyridines (generic) (P-95-0511) 5(a)(2) 83748-28-1 721.8673 1,2,4-Benzenetricarboxylic acid, 1,2,4-trinonyl ester 5(e) P-16-0450 4 | Page 40 CFR 1,2,4-Benzenetricarboxylic acid, 1,2,4-trinonyl ester 5(a)(2) P-16-0450 721.11227 [1,1'-Biphenyl]-2,2'-disulfonic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4- 40 CFR 5(a)(2) 6470-20-8 yl)diazenyl]-4'-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:2) 721.10514 40 CFR [1,1'-Biphenyl]-4,4'-diamine 5(a)(2) 92-87-5 721.1660 40 CFR [1,1'-Biphenyl]-4,4'-diamine, hydrochloride (1:2) 5(a)(2) 531-85-1 721.1660 40 CFR [1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5,7-dimethoxy- 5(a)(2) 13223-43-3 721.10123 [5,6]Fullerene-C60-Ih 5(e)
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  • The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”

    The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”

    chemengineering Article Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Robert J. Meier Pro-Deo Consultant, 52525 Heinsberg, North-Rhine Westphalia, Germany; [email protected] Abstract: Group contribution (GC) methods to predict thermochemical properties are of eminent importance to process design. Compared to previous works, we present an improved group contri- bution parametrization for the heat of formation of organic molecules exhibiting chemical accuracy, i.e., a maximum 1 kcal/mol (4.2 kJ/mol) difference between the experiment and model, while, at the same time, minimizing the number of parameters. The latter is extremely important as too many parameters lead to overfitting and, therewith, to more or less serious incorrect predictions for molecules that were not within the data set used for parametrization. Moreover, it was found to be important to explicitly account for common chemical knowledge, e.g., geminal effects or ring strain. The group-related parameters were determined step-wise: first, alkanes only, and then only one additional group in the next class of molecules. This ensures unique and optimal parameter values for each chemical group. All data will be made available, enabling other researchers to extend the set to other classes of molecules. Keywords: enthalpy of formation; thermodynamics; molecular modeling; group contribution method; quantum mechanical method; chemical accuracy; process design Citation: Meier, R.J. Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”. 1. Introduction ChemEngineering 2021, 5, 24. To understand chemical reactivity and/or chemical equilibria, knowledge of thermo- o https://doi.org/10.3390/ dynamic properties such as gas-phase standard enthalpy of formation DfH gas is a necessity.