Identification

Numero CAS

58-08-2

Nom scientifique (FR)

Caféine

Nom scientifique (EN)

1,3,7-trimethylpurine-2,6-dione

Autres dénominations scientifiques (Autre langues)

1,3,7-Triméthylxanthine ; 3,7-Dihydro-1,3,7-triméthyl-1H-purine-2,6-dione ; Méthylthéobromine ; Méthylthéophylline ; caffeine ; 1,3,7-Trimethyl-2,6-dioxopurine ; 1-Methyltheobromine ; 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl- ; 7-Methyltheophylline ; KOFFEIN ; Theobromine, 1-methyl- ; Theophylline, 7-methyl ; Xanthine, 1,3,7-trimethyl

Code EC

200-362-1

Code SANDRE

6519

Number CIPAC

-

Formule chimique brute

\(\ce{ C8H10N4O2 }\)

Code InChlKey

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Code SMILES

CN1C(=O)N(C)c2ncn(C)c2C1(=O)

CLP classification

Type de classification

Harmonisée

ATP insertion

CLP00

Description de la classification

Classification harmonisée selon réglement 1272/2008 ou CLP

Hazard statements
Hazard statement - Code H302
Hazard statement - Text Nocif en cas d'ingestion
Hazard class(es) Toxicité aiguë
EU hazard label -
Specific concentration limits -
M factor -
Acute toxicity estimate -
ECHA sheet
ECHA sheet

Regulations

Generalities

Poids moléculaire

194.19 g/mol

Parameters table

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Hydrosolubilité 20000 mg.L-1
à 20°C
UNEP (2004) p.38
Densité 1.23 - UNEP (2004) p.38
Pression de vapeur 4.7e-06 Pa
calculée à 25°C
UNEP (2004) p.38
Point de fusion 237 °C UNEP (2004) p.38
Constante de Henry 1.9e-14 Pa.m3.mol-1 UNEP (2004) p.38
Coefficient de partage octanol/eau (Log Kow) -0.07 - Expérimentation EPA
Coefficient de partage octanol/eau (Log Kow) -0.091 -
mesuré à 23°C
UNEP (2004) p.38
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Matrixes

Fresh water environment

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Coefficient de partage eau matière en suspension 0.097 L.kg-1
calculé à partir du Koc (TGD)
UNEP (2004) p.38
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Sediment fresh water environment

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Coefficient de partage eau sédiment 0.048 L.kg-1
calculé à partir du Koc (TGD)
UNEP (2004) p.38
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Terrestrial environment

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Coefficient de partage carbone organique/Eau (Koc) 0.969 L.kg-1
estimé
UNEP (2004) p.38
Coefficient de partage eau/sol 0.019 L.kg-1
calculé à partir du Koc (TGD)
UNEP (2004) p.38
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Persistence

Biodegradability

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Biodégradabilité facilement biodégradable -
La biodégradabilité de la caféine a été estimée à partir d'un composé ayant une structure analogue, la Theophilline (n°CAS : 58-55-9).
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Abiotic degradability

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Hydrolyse 365 jour
valeur minimale
UNEP (2004) p.38
Photolyse 0.825 jour
calculée
UNEP (2004) p.38
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Fresh water environment

Parameters table
Value name Value Temperature Pressure Granulometry Humidity Guideline ineris method Commentary Source
Temps de demie vie eau douce 365 jour
valeur minimale
UNEP (2004) p.38
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Bioaccumulation

Aquatic organisms

Organismes aquatiques
ineris name Specie Value Trofic level Taxon Matrix Life stage Effect Detailed effect Duration of exposure ineris method Guideline Commentary Source
Bioaccumulation BCF 3.162 - Calcul EPA
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Hazards

Hazard values

Valeurs de danger
ineris name Specie Value Trofic level Taxon Matrix Life stage Effect Detailed effect Duration of exposure ineris method Guideline Commentary Source
CL/CE50 >100 mg.L-1 Algue UNEP (2004) p.38
CL/CE50 182 mg.L-1 Invertebré UNEP (2004) p.38
CL/CE50 87 mg.L-1 Poisson UNEP (2004) p.38
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Ecotoxicological values

Guide values

Valeurs guides
ineris name Value Matrix Target Critical effect retained Duration of exposure Factor Commentary Status state Value retained by INERIS Year Source
PNEC chronique / AA-QSwater_eco 0.087 mg.L-1 Eau douce 1000
extrapolation
Yes UNEP (2004) p.38
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