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Perfluorodecanoic acid

HCID 9555
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Basic information

CAS
335-76-2
Standard SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey
PCIUEQPBYFRTEM-UHFFFAOYSA-N
Molecular formula
C10HF19O2
Average molar mass
514.08 g/mol
Monoisotopic mass
513.9673143

Overview

Perfluorodecanoic acid is a liquid. (NTP, 1992)

Names & identifiers

Preferred name
Perfluorodecanoic acid
IUPAC
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid
English name
Perfluorodecanoic acid
Molecular formula
C10HF19O2
Molecular weight
514.08

Names & synonyms

Perfluorodecanoic acid335-76-2Nonadecafluorodecanoic acidNdfdaPFDAPerfluoro-N-decanoic acid2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acidNonadecafluoro-n-decanoic acidPerfluorocapric acidDECANOIC ACID, NONADECAFLUORO-DTXSID3031860W5XW2B8Q9E
Show more names
PERFLUORODECANOATERARECHEM AL BO 0473nonadecafluorodecanoicn-Perfluorodecanoic acid
PFDAADecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-DTXCID1011860CHEBI:35546PFDA-NanonadecafluorodecanoatatoRefChem:171651PFDA perfluorodecanoic acid

Database identifiers

CAS
335-76-2
PubChem CID
9555
DTXSID
DTXSID3031860
ChEMBL
CHEMBL1885037
ChEBI
CHEBI:35546
UNII
W5XW2B8Q9E
EC Number
206-400-3
Nikkaji

Properties

Computed structural properties

XLogP
6.3
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
21
Rotatable bonds
8
Heavy atoms
31
Formal charge
0
Complexity
701

Experimental & physicochemical properties

Chemical Classes · 3 items

Other Classes -> Perfluoroalkyl Acids

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 6 items

PFAS -> Perfluorocarboxylic acids

PFAS -> Other/unspecified

PFAS

PFAS (C10HF19O2)

PFAS -> PFAS with analytical method available

PFAS -> Other/unspecified

PesticidesPesticide -> EPA IRIS
Density1.707 at 68 °F (NTP, 1992) - Denser than water; will sink
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point424 °F at 740 mmHg (NTP, 1992)
Melting Point171 to 174 °F (NTP, 1992)
Vapor Pressure-0.99 ± 0.01 [log Psd at 298.15 K (Pa)]
Physical Description · 2 items

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 6 items

Danger

H351: Suspected of causing cancer [Warning Carcinogenicity]

P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 4 items

Hazard Traits - Bioaccumulation; Environmental Persistence; Reproductive Toxicity

S - indicates a substance that is identified in a final Significant New Use Rule.

Restricted substance: Nonadecafluorodecanoic acid

Substance: Nonadecafluorodecanoic acid

DOT LabelPoison
Fire HazardsFlash point data on this compound are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: Decomposition products of this compound include carbon monoxide, carbon dioxide, and hydrogen fluoride. It may be harmful by inhalation, ingestion, or skin absorption. (NTP, 1992)
Hazards Summary · 1 item

No teratogenicity observed in mice at doses causing maternal toxicity and reduced fetal viability and body weights; [Shepard's Catalog of Teratogenic Agents] A skin and strong eye irritant; Toxic by ingestion; Reproductive toxicity observed in experimental animals; [Sigma-Aldrich MSDS] See Perfluorobutyric acid and Perfluoro-n-nonanoic acid. See Perfluorooctane sulfonic acid.

Chemistry & industry

Uses & manufacturing

Uses · 2 items

• Detected in cosmetics [Ref: Schultes2018, Brinch2018]

non-polymer PFAS -> Floor coverings -> Floor polish

Use Classification · 3 items

PFAS -> PFcarboxylic acids (PFCA)

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

PFAS

General Manufacturing InformationDecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-: ACTIVE

Applications

UsesPerfluorodecanoic acid was used to evaluate the effect of nonadecafluorocapric acid on the levels of six thyroid function variables (thyroid stimulating hormone, free and total thyroxine, free and total triiodothyronine and thyroglobulin).

General DescriptionLiquid.

Upstream & downstream products

Downstream products

Methyl perfluorodecanoate

Additional notes

DefinitionChEBI: A fluoroalkanoic acid that is perfluorinated decanoic acid.

Suppliers

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Related reactions

3 records
New reaction record
HRID 185665 reaction equation
HRID 185665As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 570046 reaction equation
HRID 570046As reactantuspto-grants-1988_03
HRID 2209865 reaction equation
HRID 2209865As reactantuspto-grants-1995_10

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
J193.776F

Perfluorodecanoic acid is a liquid. (NTP, 1992)

Liquid; [CAMEO] White powder; [Sigma-Aldrich MSDS]

Collision Cross Section · 2 items

155.3 Ų [M-H-CO2]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

155.63 Ų [M-H-CO2]-

Enthalpy of Sublimation101.5 ± 1.7 [ΔsubHb (kJ/mol) at 294.3-318.4 K]

Physicochemical properties

Melting point
77 · 77-81 °C (lit.)
Boiling point
218 °C/740 · 218 °C/740 mmHg (lit.)
Density
1.749 · 1.7490 (estimate)
vapor pressure
10 mm · ~10 mm Hg ( 0 °C)
Flash point
218 °C · 218°C
storage temp.
2 · 2-8°C
solubility
10 %, · methanol: soluble10%, clear to very slightly hazy, colorless to faintly yellow
pka
0.52 · 0.52±0.10(Predicted)
form
A liquid
color
White to Almost white
BRN
1810811 · 1810811
Henry's Law Constant
2.5 · 2.5×10-2 mol/(m3Pa) at 25℃, Arp et al. (2006)
Stability
Stable. Incompatible with strong bases, oxidizing agents, reducing agents.
InChI
1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
InChIKey
PCIUEQPBYFRTEM-UHFFFAOYSA-N
SMILES
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Substances of Very High Concern (SVHC) Candidate List
Nonadecafluorodecanoic acid (PFDA) and its sodium and ammonium salts (335-76-2)
REACH Annex XVII Substances List
Nonadecafluorodecanoic acid (335-76-2)
CAS DataBase Reference
335 · 335-76-2(CAS DataBase Reference)
FDA UNII
5 XW2B8Q9E · W5XW2B8Q9E
EPA Substance Registry System
Perfluorodecanoic acid (335-76-2)
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
Symbol(GHS)
6 · GHS06,GHS08
Signal word
Danger
Hazard statements
301 · H301-H351-H360Df-H362
Precautionary statements
202 · P202-P260-P263-P264-P270-P301+P310
PPE
2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes
T,C
Risk Statements
25 · 25-36/37/38
Safety Statements
26 · 26-45
RIDADR
2811 · UN 2811 6.1/PG 2
WGK Germany
3 · 3
RTECS
9900000 · HD9900000
Hazard Note
Corrosive
TSCA
TSCA listed
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29159000 · 29159000
Storage Class
6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
3 OralCarc · Acute Tox. 3 OralCarc. 2Lact.Repr. 1B
Toxicity
50 orl-rat: · LD50 orl-rat: 57 mg/kg TXAPA9 85,169,86
Reactive GroupAcids, Carboxylic
Reactivity ProfilePERFLUORODECANOIC ACID is incompatible with strong oxidizing agents. (NTP, 1992)
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and Categories · 4 items

Acute Tox. 3 (100%)

Carcinogenicity - category 2

Acute toxicity (Oral) - Category 3

Carc. 2

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. then use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxicology

Target OrgansDevelopmental
EPA IRIS Information · 4 items

Perfluorodecanoic Acid (PFDA)

Developmental

2 x 10 ^-9 mg/kg-day

2 x 10 ^-9 mg/kg-day

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values · 4 items

2e-09

IRIS Current

2e-09

IRIS Current

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5 items

Perfluorodecanoic acid (PFDA)

PFAS

2e-06

Draft value; based on overall chronic RfD from IRIS Toxicological Review (external review draft EPA/635/R-23/056a)

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

1.30e-04

1.60e-03

4e-05

(G)

8.1e-08

2e-09

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

3.80e-04

4.90e-03

1.20e-04

2e-09

Volatile

Mutagen

Safety data

PPE
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk
3
tsca
TSCA listed
rtecs
HD9900000
ridadr
UN 2811 6.1/PG 2
hs_code
29159000
Toxicity
LD50 orl-rat: 57 mg/kg TXAPA9 85,169,86
risk_code
25-36/37/38
Signal word
Danger
Symbol(GHS)
GHS06,GHS08
hazard_code
T,C
hazard_note
Corrosive
safety_code
26-45
hazard_class
6.1
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group
III
Hazard statements
H301-H351-H360Df-H362
Hazard Classifications
Acute Tox. 3 OralCarc. 2Lact.Repr. 1B
Precautionary statements
P202-P260-P263-P264-P270-P301+P310