Registration Dossier
Registration Dossier
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EC number: 279-420-3 | CAS number: 80206-82-2
Endpoint summary
Administrative data
Description of key information
Additional information
Transport and distribution
Adsorption / desorption
The log of the adsorption coefficient (KOC) of Alcohols, C12-14 was estimated to be log KOC = 3.3512 which is equal to a KOC value of 2245 using the KOCWIN v2.00 QSAR method.
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCCCCCO
CHEM : Alcohols, C12-14
MOL FOR: C13 H28O
MOL WT : 193-203
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 2.6256
Estimated Koc: 422.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 5.13
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.3512
Estimated Koc: 2245 L/kg <===========
Henry's Law constant
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole). This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Distribution modelling.
Alcohols, C12-14 has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Alcohols, C12-14 will be almost exclusively be found in soil and surface water.
Mackay fugacity modelling (level 3) indicates that, taking into account degradation and using inflow parameters which are consistent with the known production tonnage of this substance in, fugacity coefficient indicates that environmental concentrations in water are predicted to be 1.95e-010 (atm), in air (atm) 2.37e-011 and soil 6.36e-010 (atm) and sediment to be 1.5e-010 (atm).
These are negligible low levels. This can be considered a worse case prediction as it assumes all product is emitted with no emission control systems used.
Other distribution data
The results suggest for Alcohols, C12-14 that direct and indirect exposure from distribution in media is unlikely.
Based on low vapor pressure and low estimated log Pow, expected to partition to water and soil. Not expected to partition to air, sediments or biota.
Therefore testing for distribution in media does not need to be performed.
The estimated STP Fugacity Model and Volatilization From Water were measured by calculation from EPI SuiteTM v4.1 Program. This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency) .
Volatilization From Water
=========================
Chemical Name: Alcohols, C12-14
Molecular Weight : 186.34 g/mole
Water Solubility : -----
Vapor Pressure : -----
Henry's Law Constant: 2.22E-005 atm-m3/mole (Henry experimental database)
RIVER LAKE
--------- ---------
Water Depth (meters): 1 1
Wind Velocity (m/sec): 5 0.5
Current Velocity (m/sec): 1 0.05
HALF-LIFE (hours) : 37.39 522.4
HALF-LIFE (days ) : 1.558 21.77
STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility
======================================================================
(using 10000 hr Bio P,A,S)
PROPERTIES OF: Alcohols, C12-14
-------------
Molecular weight (g/mol) 186.34
Aqueous solubility (mg/l) 0
Vapour pressure (Pa) 0
(atm) 0
(mm Hg) 0
Henry 's law constant (Atm-m3/mol) 2.22E-005
Air-water partition coefficient 0.000907914
Octanol-water partition coefficient (Kow) 134896
Log Kow 5.13
Biomass to water partition coefficient 26980.1
Temperature [deg C] 25
Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):
-Primary tank 0.00 9818.05 10000.00
-Aeration tank 0.00 9818.05 10000.00
-Settling tank 0.00 9818.05 10000.00
STP Overall Chemical Mass Balance:
---------------------------------
g/h mol/h percent
Influent 1.00E+001 5.4E-002 100.00
Primary sludge 5.06E+000 2.7E-002 50.57
Waste sludge 3.00E+000 1.6E-002 30.04
Primary volatilization 1.73E-003 9.3E-006 0.02
Settling volatilization 4.06E-003 2.2E-005 0.04
Aeration off gas 1.09E-002 5.9E-005 0.11
Primary biodegradation 1.51E-002 8.1E-005 0.15
Settling biodegradation 3.88E-003 2.1E-005 0.04
Aeration biodegradation 5.11E-002 2.7E-004 0.51
Final water effluent 1.85E+000 9.9E-003 18.52
Total removal 8.15E+000 4.4E-002 81.48
Total biodegradation 7.00E-002 3.8E-004 0.70
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