This keyword is used to define the correspondence between element names and aqueous primary and secondary
master species. The alkalinity contribution of the master species, the gram formula weight used to convert
mass units, and the element gram formula weight also are defined in this data block. Normally, this data block is
included in the database file and only additions and modifications are included in the input file.
| Keyword |
Explanation |
| Element | An element name or an element name followed by a valence state in parentheses. The element name must begin with a capital letter, followed by zero or more lower case letters or underscores ("_"). |
| Species | The formula for the master species, including its charge. |
| Alkalinity | Alkalinity contribution of the master species. |
| GFW_or_Formula | Default value used to convert input data in mass units to mole units for the element or element valence.
Either gram formula weight or formula is required, but these items are mutually exclusive. |
| GFW_for_Element | This field is required for primary master species and must be the gram formula weight for the pure element, not for an aqueous species. |
Solution master species
| Element |
Species |
Alkalinity |
GFW_or_Formula |
GFW_for_Element |
Database |
Reference |
Note |
| Al |
Al+3 |
0.0 |
Al |
26.9815 |
Phreeqc_default |
Phreeqc |
|
| Alkalinity |
CO3-2 |
1.0 |
Ca0.5(CO3)0.5 |
50.05 |
Phreeqc_default |
Phreeqc |
|
| B |
H3BO3 |
0.0 |
B |
10.81 |
Phreeqc_default |
Phreeqc |
|
| Ba |
Ba+2 |
0.0 |
Ba |
137.34 |
Phreeqc_default |
Phreeqc |
|
| Br |
Br- |
0.0 |
Br |
79.904 |
Phreeqc_default |
Phreeqc |
|
| C |
CO3-2 |
2.0 |
HCO3 |
12.0111 |
Phreeqc_default |
Phreeqc |
|
| C(+4) |
CO3-2 |
2.0 |
HCO3 |
|
Phreeqc_default |
Phreeqc |
|
| C(-4) |
CH4 |
0.0 |
CH4 |
|
Phreeqc_default |
Phreeqc |
|
| Ca |
Ca+2 |
0.0 |
Ca |
40.08 |
Phreeqc_default |
Phreeqc |
|
| Cd |
Cd+2 |
0.0 |
Cd |
112.4 |
Phreeqc_default |
Phreeqc |
|
| Cl |
Cl- |
0.0 |
Cl |
35.453 |
Phreeqc_default |
Phreeqc |
|
| Cu |
Cu+2 |
0.0 |
Cu |
63.546 |
Phreeqc_default |
Phreeqc |
|
| Cu(+1) |
Cu+1 |
0.0 |
Cu |
|
Phreeqc_default |
Phreeqc |
|
| Cu(+2) |
Cu+2 |
0.0 |
Cu |
|
Phreeqc_default |
Phreeqc |
|
| Cys |
Cys-2 |
0.0 |
Cys |
119.1423 |
Aquamer_default |
SCB |
# Cysteine[2-] |
| Dmps |
Dmps-3 |
0.0 |
Dmps |
188.289 |
Aquamer_default |
CA80 |
|
| E |
e- |
0.0 |
0.0 |
0.0 |
Phreeqc_default |
Phreeqc |
|
| Edta |
Edta-4 |
0.0 |
Edta |
288.2141 |
Aquamer_default |
SCB |
SCB 22 Sept 03 |
| F |
F- |
0.0 |
F |
18.9984 |
Phreeqc_default |
Phreeqc |
|
| Fe |
Fe+2 |
0.0 |
Fe |
55.847 |
Phreeqc_default |
Phreeqc |
|
| Fe(+2) |
Fe+2 |
0.0 |
Fe |
|
Phreeqc_default |
Phreeqc |
|
| Fe(+3) |
Fe+3 |
-2.0 |
Fe |
|
Phreeqc_default |
Phreeqc |
|
| Gsh |
Gsh-3 |
0.0 |
Gsh |
304.29966 |
Aquamer_default |
SCB |
# Glutathione[3-] |
| H |
H+ |
-1.0 |
H |
1.008 |
Phreeqc_default |
Phreeqc |
|
| H(0) |
H2 |
0.0 |
H |
|
Phreeqc_default |
Phreeqc |
|
| H(1) |
H+ |
-1.0 |
0 |
|
Phreeqc_default |
Phreeqc |
|
| Hdg |
Hdg |
0.0 |
Hdg |
2.016 |
Phreeqc_default |
Phreeqc |
# H2 gas |
| Hg |
Hg+2 |
0.0 |
Hg |
200.59 |
Aquamer_default |
SCB |
|
| I |
I- |
0.0 |
I |
126.904 |
Aquamer_default |
SCB |
|
| K |
K+ |
0.0 |
K |
39.102 |
Phreeqc_default |
Phreeqc |
|
| Li |
Li+ |
0.0 |
Li |
6.939 |
Phreeqc_default |
Phreeqc |
|
| Mg |
Mg+2 |
0.0 |
Mg |
24.312 |
Phreeqc_default |
Phreeqc |
|
| Mmm |
Mmm+ |
0.0 |
Mmm |
215.625 |
Aquamer_default |
SCB |
# Mono-methylmercury |
| Mn |
Mn+2 |
0.0 |
Mn |
54.938 |
Phreeqc_default |
Phreeqc |
|
| Mn(+2) |
Mn+2 |
0.0 |
Mn |
|
Phreeqc_default |
Phreeqc |
|
| Mn(+3) |
Mn+3 |
0.0 |
Mn |
|
Phreeqc_default |
Phreeqc |
|
| Mtg |
Mtg |
0.0 |
Mtg |
16.032 |
Phreeqc_default |
Phreeqc |
# CH4 gas |
| N |
NO3- |
0.0 |
N |
14.0067 |
Phreeqc_default |
Phreeqc |
|
| N(+3) |
NO2- |
0.0 |
N |
|
Phreeqc_default |
Phreeqc |
|
| N(+5) |
NO3- |
0.0 |
N |
|
Phreeqc_default |
Phreeqc |
|
| N(-3) |
NH4+ |
0.0 |
N |
14.0067 |
Phreeqc_default |
Phreeqc |
|
| N(0) |
N2 |
0.0 |
N |
|
Phreeqc_default |
Phreeqc |
|
| Na |
Na+ |
0.0 |
Na |
22.9898 |
Phreeqc_default |
Phreeqc |
|
| Ntg |
Ntg |
0.0 |
Ntg |
28.0134 |
Phreeqc_default |
Phreeqc |
# N2 gas |
| O |
H2O |
0.0 |
O |
16.0 |
Phreeqc_default |
Phreeqc |
|
| O(-2) |
H2O |
0.0 |
0 |
|
Phreeqc_default |
Phreeqc |
|
| O(0) |
O2 |
0.0 |
O |
|
Phreeqc_default |
Phreeqc |
|
| Oxg |
Oxg |
0.0 |
Oxg |
32.0 |
Phreeqc_default |
Phreeqc |
# O2 gas |
| P |
PO4-3 |
2.0 |
P |
30.9738 |
Phreeqc_default |
Phreeqc |
|
| Pb |
Pb+2 |
0.0 |
Pb |
207.19 |
Phreeqc_default |
Phreeqc |
|
| Psh |
Psh-2 |
0.0 |
Psh |
147.1955 |
Aquamer_default |
SCB |
# Penicillamine[2-] |
| S |
SO4-2 |
0.0 |
SO4 |
32.064 |
Phreeqc_default |
Phreeqc |
|
| S(-2) |
HS- |
1.0 |
S |
|
Phreeqc_default |
Phreeqc |
|
| S(6) |
SO4-2 |
0.0 |
SO4 |
|
Phreeqc_default |
Phreeqc |
|
| Sg |
H2Sg |
1.0 |
H2Sg |
34.08 |
Phreeqc_default |
Phreeqc |
|
| Si |
H4SiO4 |
0.0 |
SiO2 |
28.0843 |
Phreeqc_default |
Phreeqc |
|
| Sr |
Sr+2 |
0.0 |
Sr |
87.62 |
Phreeqc_default |
Phreeqc |
|
| Tsh |
Tsh-2 |
0.0 |
Tsh |
90.1011 |
Aquamer_default |
ZH04 |
# Thioglycolate[2-] |
| Zn |
Zn+2 |
0.0 |
Zn |
65.37 |
Phreeqc_default |
Phreeqc |
|
References
| RefID |
Reference |
| Phreeqc |
https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/index.html |
| SCB |
Scott C Brooks Contribution |
| ZH04 |
Zhang, J.Z., Wang, F.Y., House, J.D. and Page, B. (2004) Thiols in wetland interstitial waters and their role in mercury and methylmercury speciation. Limnol. Oceanogr. 49, 2276-2286 |
| CA80 |
Casas, J.S. and Jones, Mark, M., Mercury(II) complexes with sulfhydryl containing chelating agents: Stability constant inconsistencies and their resolution., Journal of Inorganic and Nuclear Chemistry., Vol. 42, pp. 99-102 |
Databases
| DatabaseID |
Notes |
| Phreeqc_default |
Default database from phreeqc-3.4.0-12927 |
| Aquamer_default |
# Rev. 31 January 2019 / SCB |
