Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid

← Back to consensus flows

Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid

UUID 380e79a9-efdd-491a-87e9-b1cb8c728817

Flow Object ID fo-a2d2216533f6546c

Source EF 3.1

Context Environmental → Air → Unknown

CAS Numbers 70693-32-2

EC Numbers 274-764-0

prefLabel

Language	Value	Provenance
`en`	`Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid`

References

Shared Properties

Predicate	Value
InChIKey	`PDYOTPOJFZAOIS-UHFFFAOYSA-N, VRGOHWCLNWWDLI-UHFFFAOYSA-N, ZBFPZUMLGZJSNN-MDZDMXLPSA-N`
InChI	`InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3, InChI=1S/C16H16O2/c1-17-15-7-3-5-13(11-15)9-10-14-6-4-8-16(12-14)18-2/h3-12H,1-2H3/b10-9+, InChI=1S/C21H40O4.2C10H20O2/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2;21-2-3-4-5-6-7-8-9-10(11)12/h5-18H2,1-4H3;22-9H2,1H3,(H,11,12)`
IUPAC name	`1-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]benzene, 1-methoxy-3-[(E)-2-(3-methoxyphenyl)vinyl]benzene, bis(decanoic acid);(2,2-dimethyl-3-octanoyloxy-propyl) octanoate, bis(decanoic acid);(2,2-dimethyl-3-octanoyloxypropyl) octanoate, bis(decanoic acid);octanoic acid [2,2-dimethyl-3-(1-oxooctoxy)propyl] ester, capric acid;caprylic acid (3-caprylyloxy-2,2-dimethyl-propyl) ester, capric acid;caprylic acid;2,2-dimethylpropane-1,3-diol, decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid`
Molecular formula	`C16H16O2, C23H48O6, C41H80O8`
SMILES	`CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO, CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC, COC1=CC=CC(=C1)/C=C/C2=CC(=CC=C2)OC, COC1=CC=CC(=C1)C=CC2=CC(=CC=C2)OC`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`380e79a9-efdd-491a-87e9-b1cb8c728817`	decanoic acid, mixed esters with neopentyl glycol and octanoic acid

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	decanoic acid, mixed esters with neopentyl glycol and octanoic acid	Emissions/Emissions to air/Emissions to air, unspecified	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`cas_match_labels`	1	`—`	consensus_match	group_key=decanoicacid,mixedesterswithneopentylglycolandoctanoicacid\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory']; cas_sources={'70693-32-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a2d2216533f6546c: {'70693-32-2': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`cas_match_labels`	`None`	`{'70693-32-2': 'exactMatch'}`	group_key=decanoicacid,mixedesterswithneopentylglycolandoctanoicacid\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory']; cas_sources={'70693-32-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a2d2216533f6546c: {'70693-32-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "380e79a9-efdd-491a-87e9-b1cb8c728817",
  "name": null,
  "cas_numbers": [
    "70693-32-2"
  ],
  "ec_numbers": [
    "274-764-0"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 463.05
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 6.397e-8
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 6.397e-8
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 463.05
    }
  ],
  "source": "EF 3.1",
  "identifier": "380e79a9-efdd-491a-87e9-b1cb8c728817",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "380e79a9-efdd-491a-87e9-b1cb8c728817",
      "source_flow_name": "decanoic acid, mixed esters with neopentyl glycol and octanoic acid",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to air, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H16O2",
        "C23H48O6",
        "C41H80O8"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802",
          "CID:822096",
          "CID:90476527"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PDYOTPOJFZAOIS-UHFFFAOYSA-N",
        "VRGOHWCLNWWDLI-UHFFFAOYSA-N",
        "ZBFPZUMLGZJSNN-MDZDMXLPSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802",
          "CID:822096",
          "CID:90476527"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO",
        "CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC",
        "COC1=CC=CC(=C1)/C=C/C2=CC(=CC=C2)OC",
        "COC1=CC=CC(=C1)C=CC2=CC(=CC=C2)OC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802",
          "CID:822096",
          "CID:90476527"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3",
        "InChI=1S/C16H16O2/c1-17-15-7-3-5-13(11-15)9-10-14-6-4-8-16(12-14)18-2/h3-12H,1-2H3/b10-9+",
        "InChI=1S/C21H40O4.2C10H20O2/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2;2*1-2-3-4-5-6-7-8-9-10(11)12/h5-18H2,1-4H3;2*2-9H2,1H3,(H,11,12)"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802",
          "CID:822096",
          "CID:90476527"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]benzene",
        "1-methoxy-3-[(E)-2-(3-methoxyphenyl)vinyl]benzene",
        "bis(decanoic acid);(2,2-dimethyl-3-octanoyloxy-propyl) octanoate",
        "bis(decanoic acid);(2,2-dimethyl-3-octanoyloxypropyl) octanoate",
        "bis(decanoic acid);octanoic acid [2,2-dimethyl-3-(1-oxooctoxy)propyl] ester",
        "capric acid;caprylic acid (3-caprylyloxy-2,2-dimethyl-propyl) ester",
        "capric acid;caprylic acid;2,2-dimethylpropane-1,3-diol",
        "decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802",
          "CID:822096",
          "CID:90476527"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.019.140H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:822096;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J336.355D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:822096;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.067.946",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=70693-32-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "70693-32-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=30994",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:822096;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/116802",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[70693-32-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/822096",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:822096;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[70693-32-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/90476527",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:90476527;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[70693-32-2]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1307100",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126615919",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:116802;CAS:70693-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70693-32-2]"
      }
    }
  ],
  "cas_match_labels": {
    "70693-32-2": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/380e79a9-efdd-491a-87e9-b1cb8c728817",
        "skos:prefLabel": "decanoic acid, mixed esters with neopentyl glycol and octanoic acid",
        "context": "Emissions/Emissions to air/Emissions to air, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/380e79a9-efdd-491a-87e9-b1cb8c728817"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-a2d2216533f6546c"
}