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ARCHIVED - Ecological Screening Assessment for Dinitro-o-cresol (DNOC)

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Properties of DNOC

DNOC (CAS No. 534-52-1) is a yellow crystalline solid at ambient temperature (U.S. EPA, 1986a). It is also referred to as 2,4-dinitro-6-methylphenol; phenol, 2-methyl-4,6-dinitro-; 3,5-dinitro-2-hydroxytoluene; 4,6-dinitro-2-methylphenol; 6-methyl-2,4-dinitrophenol; Antinonin; Antinonnin; Arborol; Degrassan; Dekrysil; Detal; Dillex; and Kreozan.

Physical and chemical properties of DNOC, both measured and predicted, are presented in Table 1.

Table 1: Physical and chemical properties of DNOC
 MeasuredPredicted
ValueReferen-
ces1		ValueModel
Molecular formulaC7H6N2O51  
Molecular mass198.13481  
Melting point (°C)86.6
85.8		2
3		121.23
87.0		EPIWIN (v. 3.11)
ASTER
Boiling point (°C)378
220		23344.23
401.38
364		EPIWIN (v. 3.11)
MMP (v. 1.44)
ASTER
Density (g/cm3)1.58 at 20°C42.147 931MMP (v. 1.40)
Vapour pressure (Pa)4.31 × 10−2 at 20°C
1.40 × 10−2 at 25°C
4.79 × 10−2 at 35°C
1.6 × 10−2 at 25°C		4
4
5
6		7.3 × 10−4
7.4 × 10−8
1.4 × 10−4		EPIWIN (v. 3.10)
MMP (v. 1.44)
ASTER
Henry’s law constant (Pa·m3/mol)1.4 × 10−1 at 25°C43.09 × 10−3
4.94 × 10−6
6.49 × 10 −5
4.3 × 10−2
at 20°C		EPIWIN (v. 3.11) Bond method
EPIWIN (v. 3.11) Group method
EPIWIN (v. 3.11) EPI method
SRC CHEMFATE Database
Octanol/water partition coefficient (log Kow)2.564
2.12 (neutral species)
1.78 at pH 4
0.087 at pH 7
1.32 at pH 10		4
7
8
8
8		2.27
1.91
2.130
1.61
2.1366
2.29
1.809		EPIWIN (v. 3.11)
PALLAS (v. 4.0)
ClogP (v. 3.3)
Hansch (MMP v. 1.44)
Ghose (MMP v. 1.44)
ASTER
TOPKAT (v. 6.1)
Water solubility (mg/L)1000 at 15°C
198 at 20°C
21.3 at pH 4
694 at pH 7
3300 at pH10
100 000 (DNOC Na salt)		1
7
8
8
8
9		691.9
467.3
48 875.4		EPIWIN (v. 3.11)
EPIWIN (v. 3.11)
MMP (v. 1.44)
Other solubilities (g/g)4.3/100 (ethanol)
100/100 (acetone)
37/100 (benzene)		6
6
6		  
Organic carbon/water partition coefficient (log Koc)2.35-2.77
2.564
1.3 (DNOC Na salt)		5
4
9		2.779
2.58		EPIWIN (v. 3.11)
ASTER
Solid/water distribution ratio (Kd)<5 (loam soil with organic matter of 0.8-3%)
1.93		10


11		  
pKa4.4
4.31		4
2		4.32PALLAS (v. 4.0)
Air/water partition coefficient (KAir/water partition coefficient (Kaw)3.0 × 10−5 at 25ºC12  

1 References:

  1. ChemFinder
  2. SRC PhyProp Database
  3. Verschueren, 2001
  4. HSDB
  5. ATSDR, 1995
  6. IPCS, 2000
  7. Schwarzenbach et al., 1988
  8. UNEP/FAO, 2002
  9. Vogue et al., 1994
  10. U.S. EPA, 1989
  11. Jafvert, 1990
  12. Schwarzenbach et al., 2003
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