| Chemical |
Caffeine |
| CAS-number : |
58-08-2 |
| |
| Synonyms : |
| 1,3,7-trimethylxanthine |
| coffeine |
| methyltheobromine |
| Theine |
| |
| Sumformula of the chemical : |
| C8H10N4O2 . H2O * bicyclic compound
C8H10N4O2 |
| EINECS-number : |
| 2003621 |
| |
| Uses : |
Beverages; medicine; food additive.
|
| |
| State and appearance : |
Solid.
|
| |
| Molecular weight : |
194.2 |
| |
| Spesicif gravity (water=1) : |
| 1.23 |
Roth 1991 |
| |
| Vapor pressure, mmHg : |
| 0.00083 |
ASTER 1994 |
| |
| Water solubility, mg/l : |
| 13500 |
at 16 °C |
| 455500 |
at 65 °C |
| 21000 |
at 25 °C, HSDB 1994 |
| |
| Melting point, °C : |
| 237 |
237 - 238 °C |
| 238 |
|
| |
| Boiling point, °C : |
| 178 |
sublimes, HSDB 1994 |
| |
| Log octanol/water coefficient, log Pow : |
| -0.07 |
|
| 0.01 |
Gosset et al. 1983 |
| 0.056 |
ASTER 1994 |
| 0.156 |
LOGKOW 1994 |
| |
| Log soil organic carbon coefficient, log Koc : |
| 1.37 |
ASTER 1994 |
| |
| Henry's law constant, Pa x m3/mol : |
| 0.002 |
ASTER 1994 |
| |
| Volatilization : |
Non volatile.
|
| |
| Mobility : |
Predicted environmental distribution:
Mackay level I
0.04 % air
99.95 % surface water
0.01 % soil
0.01 % sediment
PED(ASTER)
0.07 % air
99.91 % surface water
0.01 % soil
0.01 % sediment
(ASTER 1994).
|
| |
| Other physicochemical properties : |
Both a weak acid and a weak base (HSDB 1994).
|
| |
| Photochemical degradation in air : |
Photolysis half-life in atmosphere 2.5 hours, reaction with
hydroxyl radicals (HSDB 1994).
|
| |
| Hydrolysis in water : |
Hydrolysis half-life 190 days (ASTER 1994).
|
| |
| Total degradation in water : |
Degradation in the aquatic environment, half-life <15 days
(ASTER 1994).
Readily biodegradable, method not reported (Richardson & Bowron
1985).
|
| |
| LD50 values to mammals in oral exposure, mg/kg : |
| 200 |
orl-rat, McCann et al. 1975 |
| 192 |
orl-rat, RTECS 1994 |
| |
| Mutagenicity : |
Mutagenicity in the Salmonella test: none;
< 0.002 revertant colonies/nmol;
< 70 revertant colonies at 6 mg/plate (McCann et al. 1975).
|
| |
| LD50 values to birds in oral exposure, mg/kg : |
| 316 |
orl-Agelaius phoeniceus |
| 500 |
orl-Sturnus vulgaris |
| |
Schafer et al. 1983 |
| |
| LC50 values to algae, mg/l : |
| 10000 |
QSARTOX 1994 |
| |
| LC50 values to crustaceans, mg/l : |
| 11000 |
Daphnia, QSARTOX 1994 |
| |
| LC50 values to fishes, mg/l : |
| 10000 |
QSARTOX 1994 |
References |
| 3109 | ASTER 1993 -.
Assessment Tool for the Evaluation of Risk
(including the AQUIRE database).
USEPA, Environmental Research
Laboratory.
|
| 3262 | Gosset, R.
W., Brown, D.
A. & Young, D.
R. 1983.
Predicting the
bioaccumulation of organic compounds in marine organisms using
octanol/water partition coefficients.
Marine Pollution Bullet
14(19): 387.
|
| 3114 | HSDB Database 1992 -.
Hazardous Substances Data Bank.
US.
National Library of Medicine.
TOMES Plus CD-ROM.
|
| 3182 | LOG KOW 1994.
Octanol-water partition coefficient program.
Syracure Research Corporation.
Chemical Hazard Assessment
Division.
Environmental Chemistry Center.
|
| 912 | McCann, J. et al. 1975.
Detection of carcinogens as
mutagens in the Salmonella/microsome test: Assay of 300
chemicals, Proc.
Nat.
Acad.
Sci.
USA, 72(12): 5135-5139 Medical
Sciences, Dec. |
| 3255 | QSARTOX 1994 -.
QSARTOX-programme.
Version 1.0.
J.R.
Niemelä.
Danish Environmental Protection Agency.
|
| 3263 | Richardson, M.
L. & Bowron, J.
M. 1985.
The fate of
pharmaceutical chemicals in the aquatic environment.
J.
Pharmacol. 37: 1 - 12.
|
| 3115 | RTECS Database 1992 -.
Registry of Toxic Effects of Chemical
Substances.
National Institute of Occupational Safety and
Health, USA.
TOMES Plus CD-ROM.
|
| 1743 | Schafer , E.W.Jr., Bowles, W.A.Jr., Hurlbut, J. 1983.
The acute
oral toxicity, repellency and hazard potential of 993 chemicals to
one or more species of wild and domestic birds.
Arch.
Environ.
Contam.
Toxicol. 12: 355 - 382. |
| 1468 | Verschueren, K. 1983.
Handbook of environmental data of
organic chemicals.
Van Nostrand Reinhold Co.
Inc., New York.
1310 s. |
