Registration Dossier
Registration Dossier
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EC number: 202-447-9 | CAS number: 95-75-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 020
Materials and methods
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 3,4-dichlorotoluene
- EC Number:
- 202-447-9
- EC Name:
- 3,4-dichlorotoluene
- Cas Number:
- 95-75-0
- Molecular formula:
- C7H6Cl2
- IUPAC Name:
- 1,2-dichloro-4-methylbenzene
- Reference substance name:
- Benzene, 1,2-dichloro-4-methyl-
- IUPAC Name:
- Benzene, 1,2-dichloro-4-methyl-
Constituent 1
Constituent 2
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.83
- Temp.:
- 25 °C
Any other information on results incl. tables
Log Kow(version 1.68 estimate): 3.83
Experimental Database Structure Match:
Name : 3,4-DICHLOROTOLUENE
CAS Num : 000095-75-0
Exp Log P: 3.95
Exp Ref : BIOBYTE (1995)
SMILES : Cc1ccc(CL)c(CL)c1
CHEM :
MOL FOR: C7 H6 CL2
MOL WT : 161.03
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 2 | -CL [chlorine, aromatic attach] | 0.6445 | 1.2890
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.8293
Applicant's summary and conclusion
- Conclusions:
- The log Pow of 3,4-dichlorotoluene is 3.83 (25 °C) (estimated with EPIWIN 4.00)
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