Environmental Engineering Reference
In-Depth Information
Appendix6
Bond Contributions to
Log
K
aw
for the Meylan
and Howard Model
(A) Bond Contributions
Bond
Contribution,
q
i
Bond
Contribution,
q
i
C-H
−
0.1197
C
ar
-H
−
0.1543
C-C
0.1153
C
ar
-C
ar
0.2638 (intraring C to C)
C-C
ar
0.1619
0.1490 (external C to C)
C-C
ol
0.0635
C
ar
-Cl
−
0.0241
C-C
tr
0.5375
C
ar
-O
0.3473
C-N
1.3001
C
ar
-OH
0.5967
C-O
1.0855
C
ar
-N
0.7304
C-Cl
0.3335
CO-H
1.2101
C-Br
0.8187
CO-O
0.0714
C
ol
-H
−
0.1005
CO-CO
2.4000
C
ol
=C
ol
0.0000
O-H
3.2318
C
ol
-C
ol
0.0997
O-O
−
0.4036
C
ol
-Cl
0.0426
N-N
1.0956
C
ol
-O
0.2051
N-H
1.2835
C
tr
-H
0.0040
C
tr
/C
tr
0.0000
(B) Correction Factors
Feature
Correction Factor,
Q
j
Linear or branched alkane
−
0.75
Cyclic alkane
−
0.28
Monoolefin
−
0.20
continued
439
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