Appendix I – ECOSAR Runs for DMDS and 

Methanesulfonic Acid 
Figure I-1. Dimethyl disulfide ECOSAR Run. 

SMILES : S(SC)C 

CHEM : Disulfide, dimethyl 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C2 H6 S2 

MOL WT : 94.19 

Log Kow: 1.87 (KowWin estimate) 

Melt Pt: 

Wat Sol: 3000 mg/L (experimental database) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Neutral Organics 

 Predicted 

ECOSAR Class Organism Duration End Pt mg/L 

(ppm) 

=========================== ================== ======== ====== 

========== 

Neutral Organics : Fish 96-hr LC50 93.840 

Neutral Organics : Fish 14-day LC50 94.690 

Neutral Organics : Daphnid 48-hr LC50 51.934 

Neutral Organics : Green Algae 96-hr EC50 23.332 

Neutral Organics : Fish 30-day ChV 9.694 

Neutral Organics : Daphnid ChV 5.901 

Neutral Organics : Green Algae ChV 8.729 

Neutral Organics : Fish (SW) 96-hr LC50 131.726 

Neutral Organics : Mysid Shrimp 96-hr LC50 102.433 

Neutral Organics : Fish (SW) ChV 12.708 

Neutral Organics : Mysid Shrimp (SW) ChV 9.193 

Neutral Organics : Earthworm 14-day LC50 168.789 

 Note: * = asterisk designates: Chemical may not be soluble 

 enough to measure this predicted effect. 

 

Neutral Organics: 

---------------- 

 For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

 

 For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

 

 For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 

greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these 

endpoints. 

 

 For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility 

by 10X, no effects at saturation are predicted for these endpoints. 
 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

 

-----------------------------------------------------------------------------

- 
Figure I-2. Methanesulfonic Acid ECOSAR Run. 

SMILES : O=S(=O)(O)C 

CHEM : Methanesulfonic acid 

CAS Num: 

ChemID1: 

ChemID2: 

ChemID3: 

MOL FOR: C1 H4 O3 S1 

MOL WT : 96.10 

Log Kow: -2.38 (KowWin estimate) 

Melt Pt: 

Wat Sol: 1E+006 mg/L (experimental database) 

ECOSAR v1.00 Class(es) Found 

------------------------------ 

Neutral Organics-acid 

 Predicted 

ECOSAR Class Organism Duration End Pt mg/L 

(ppm) 

=========================== ================== ======== ====== 

========== 

--> Acid moeity found: Predicted values multiplied by 10 

Neutral Organics-acid : Fish 96-hr LC50 5.31e+006 

* 

Neutral Organics-acid : Fish 14-day LC50 5e+006 

* 

Neutral Organics-acid : Daphnid 48-hr LC50 1.57e+006 

* 

Neutral Organics-acid : Green Algae 96-hr EC50 1.11e+005 

Neutral Organics-acid : Fish 30-day ChV 4.12e+005 

Neutral Organics-acid : Daphnid ChV 90723.766 

Neutral Organics-acid : Green Algae ChV 20415.420 

Neutral Organics-acid : Fish (SW) 96-hr LC50 1.03e+007 

* 

Neutral Organics-acid : Mysid Shrimp 96-hr LC50 1.21e+008 

* 

Neutral Organics-acid : Fish (SW) ChV 62332.531 

Neutral Organics-acid : Mysid Shrimp (SW) ChV 3.82e+007 

* 

Neutral Organics-acid : Earthworm 14-day LC50 4756.764 

 Note: * = asterisk designates: Chemical may not be soluble 

 enough to measure this predicted effect. 

 

Neutral Organics: 

---------------- 

 For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater 

than 5.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

 

 For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater 

than 6.0, or if the compound is solid and the LC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted. 

 

 For Green Algae Acute Toxicity Values: If the log Kow of the chemical is 
greater than 6.4, or if the compound is solid and the EC50 exceeds the water 

solubility by 10X, no effects at saturation are predicted for these 

endpoints. 

 

 For All Chronic Toxicity Values: If the log Kow of the chemical is greater 

than 8.0, or if the compound is solid and the ChV exceeds the water 

solubility 

by 10X, no effects at saturation are predicted for these endpoints. 

 

ECOSAR v1.00 SAR Limitations: 

---------------------------- 

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50) 

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50) 

Maximum LogKow: 6.4 (Green Algae EC50) 

Maximum LogKow: 8.0 (ChV) 

Maximum Mol Wt: 1000 

 

-----------------------------------------------------------------------------

-