Registration Dossier
Registration Dossier
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EC number: 259-869-1 | CAS number: 55860-53-2
Endpoint summary
Administrative data
Description of key information
Additional information
Transport and distribution
Adsorption / desorption
The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4 using the KOCWIN v2.00 QSARmethod.
This value indicates that O-isobutyl ethylthiocarbamate will be adsorbed by organic carbon in soil. O-isobutyl ethylthiocarbamate can be classified to be of very high mobility in soil according these results and does not have a high potential for adsorption to soil. O-isobutyl ethylthiocarbamate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 144.4 also suggest this conclusion.
The estimated Soil Adsorption Coefficient was 144.4 L/kg measured by calculation from EPI SuiteTM v4.1 Program. This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency
KOCWIN Program (v2.00) Results:
==============================
SMILES : O(C(=NCC)S)CC(C)C
CHEM : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester
MOL FOR: C7 H15 N1 O1 S1
MOL WT : 161.26
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0311
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 2.1595
Estimated Koc: 144.4 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.81
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.0325
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 2.9419
Estimated Koc: 874.8 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 1.412E-003 atm-m3/mole (1.431E+002 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Distribution modelling.
O-isobutyl ethylthiocarbamate has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore O-isobutyl ethylthiocarbamate 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 6.93e-011 (atm), in air (atm) 1.13e-011and soil 5.48e-010 (atm) and sediment to be 5.83e-011 (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
These results suggest O-isobutyl ethylthiocarbamate 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: Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester
Molecular Weight : 161.26 g/mole
Water Solubility : -----
Vapor Pressure : -----
Henry's Law Constant: 6.26E-006 atm-m3/mole (estimated by Bond SAR Method)
RIVER LAKE
--------- ---------
Water Depth (meters): 1 1
Wind Velocity (m/sec): 5 0.5
Current Velocity (m/sec): 1 0.05
HALF-LIFE (hours) : 120.1 1416
HALF-LIFE (days ) : 5.003 59.01
STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility
======================================================================
(using 10000 hr Bio P,A,S)
PROPERTIES OF: Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester
-------------
Molecular weight (g/mol) 161.26
Aqueous solubility (mg/l) 0
Vapour pressure (Pa) 0
(atm) 0
(mm Hg) 0
Henry 's law constant (Atm-m3/mol) 6.26E-006
Air-water partition coefficient 0.000256015
Octanol-water partition coefficient (Kow) 6456.54
Log Kow 3.81
Biomass to water partition coefficient 1292.11
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 7209.99 10000.00
-Aeration tank 0.00 7209.99 10000.00
-Settling tank 0.00 7209.99 10000.00
STP Overall Chemical Mass Balance:
---------------------------------
g/h mol/h percent
Influent 1.00E+001 6.2E-002 100.00
Primary sludge 1.25E+000 7.8E-003 12.50
Waste sludge 9.41E-001 5.8E-003 9.41
Primary volatilization 2.64E-003 1.6E-005 0.03
Settling volatilization 7.03E-003 4.4E-005 0.07
Aeration off gas 1.78E-002 1.1E-004 0.18
Primary biodegradation 5.00E-003 3.1E-005 0.05
Settling biodegradation 1.46E-003 9.1E-006 0.01
Aeration biodegradation 1.92E-002 1.2E-004 0.19
Final water effluent 7.76E+000 4.8E-002 77.56
Total removal 2.24E+000 1.4E-002 22.44
Total biodegradation 2.57E-002 1.6E-004 0.26
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