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CAS Number: 139528-85-1
SMILES : COc1cc(OC)n2nc(S(=O)(=O)Nc3c(CL)c(C)ccc3CL)nc2n1
CHEM : Metosulam
MOL FOR: C14 H13 CL2 N5 O4 S1
MOL WT : 418.26
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.46
Log Kow (Exper. database match) = 3.08
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.35E-009 (Modified Grain method)
MP (exp database): 211 deg C
Subcooled liquid VP: 2.38E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.17E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.524
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 200 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 112.99 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Triazole Pyrimidine Sulfona
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-014 atm-m3/mole (2.94E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.501E-012 atm-m3/mole (2.534E-007 Pa-m3/mole)
VP: 2.51E-011 mm Hg (source: MPBPVP)
WS: 5.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: -11.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.006
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5021
Biowin2 (Non-Linear Model) : 0.1315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6706 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9993 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0624
Biowin6 (MITI Non-Linear Model): 0.0013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4296
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): 3.17E-007 Pa (2.38E-009 mm Hg)
Log Koa (Koawin est ): 15.006
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45
Octanol/air (Koa) model: 249
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3281 E-12 cm3/molecule-sec
Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.9 L/kg (MCI method)
Log Koc: 2.013 (MCI method)
Koc : 2248 L/kg (Kow method)
Log Koc: 3.352 (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3489 days (HL = 0.4478 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.876 (BCF = 75.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.876 (BAF = 75.18)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 2.9E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.129E+010 hours (1.72E+009 days)
Half-Life from Model Lake : 4.504E+011 hours (1.877E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 2.95e-005 19.3 1000
Water 14 4.32e+003 1000
Soil 85.9 8.64e+003 1000
Sediment 0.105 3.89e+004 0
Persistence Time: 4.32e+003 hr