This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 163515-14-8
SMILES : Cc1csc(C)c1N(C(C)COC)C(=O)CCL
CHEM :
MOL FOR: C12 H18 CL1 N1 O2 S1
MOL WT : 275.80
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.57
Log Kow (Exper. database match) = 2.15
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00401 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 127 @ 0.2 mm Hg deg C
VP (exp database): 2.75E-04 mm Hg (3.67E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 247
log Kow used: 2.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1902.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.08E-010 atm-m3/mole (6.16E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.20E-08 atm-m3/mole (8.31E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.422E-008 atm-m3/mole (4.481E-003 Pa-m3/mole)
VP: 3.01E-005 mm Hg (source: MPBPVP)
WS: 247 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (exp database)
Log Kaw used: -5.475 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4770
Biowin2 (Non-Linear Model) : 0.0875
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2039 (months )
Biowin4 (Primary Survey Model) : 3.4079 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1610
Biowin6 (MITI Non-Linear Model): 0.0227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1157
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0367 Pa (0.000275 mm Hg)
Log Koa (Koawin est ): 7.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E-005
Octanol/air (Koa) model: 1.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00295
Mackay model : 0.0065
Octanol/air (Koa) model: 0.000827
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.3360 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.452 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00472 (Junge-Pankow, Mackay avg)
0.000827 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.5 L/kg (MCI method)
Log Koc: 2.148 (MCI method)
Koc : 94.74 L/kg (Kow method)
Log Koc: 1.977 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.086 (BCF = 12.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4028 days (HL = 0.03956 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.837 (BCF = 6.878)
Log BAF Arnot-Gobas method (upper trophic) = 0.837 (BAF = 6.878)
log Kow used: 2.15 (expkow database)
Volatilization from Water:
Henry LC: 8.2E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.186E+004 hours (494.1 days)
Half-Life from Model Lake : 1.295E+005 hours (5396 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.31 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.124 4.91 1000
Water 18.9 1.44e+003 1000
Soil 80.8 2.88e+003 1000
Sediment 0.173 1.3e+004 0
Persistence Time: 1.51e+003 hr