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CAS Number: 23564-05-8
SMILES : COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
CHEM : Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, dimethyl e
ster
MOL FOR: C12 H14 N4 O4 S2
MOL WT : 342.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.10
Log Kow (Exper. database match) = 1.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.91E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-006 (Modified Grain method)
MP (exp database): 172 dec deg C
VP (exp database): 7.13E-08 mm Hg (9.51E-006 Pa) at 25 deg C
Subcooled liquid VP: 2.03E-006 mm Hg (25 deg C, exp database VP )
: 0.00027 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 438.9
log Kow used: 1.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 26.6 mg/L (20 deg C)
Exper. Ref: HU,JY ET AL. (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012721 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbamate Esters
Thioureas
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-013 atm-m3/mole (2.98E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.21E-09 atm-m3/mole (1.23E-004 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: 1.017E-011 atm-m3/mole (1.031E-006 Pa-m3/mole)
VP: 9.91E-009 mm Hg (source: MPBPVP)
WS: 439 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (exp database)
Log Kaw used: -7.306 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.706
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1639
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2407 (months )
Biowin4 (Primary Survey Model) : 4.1519 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1065
Biowin6 (MITI Non-Linear Model): 0.0143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8405
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): 0.000271 Pa (2.03E-006 mm Hg)
Log Koa (Koawin est ): 8.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0111
Octanol/air (Koa) model: 0.000125
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.286
Mackay model : 0.47
Octanol/air (Koa) model: 0.00988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.5932 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.676 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.378 (Junge-Pankow, Mackay avg)
0.00988 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 327.4 L/kg (MCI method)
Log Koc: 2.515 (MCI method)
Koc : 61.9 L/kg (Kow method)
Log Koc: 1.792 (Kow method)
Experimental Log Koc: 3.25 (database)
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 = 0.591 (BCF = 3.897 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6004 days (HL = 0.0002509 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.140 (BCF = 1.381)
Log BAF Arnot-Gobas method (upper trophic) = 0.140 (BAF = 1.381)
log Kow used: 1.40 (expkow database)
Volatilization from Water:
Henry LC: 1.21E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.953E+005 hours (3.731E+004 days)
Half-Life from Model Lake : 9.768E+006 hours (4.07E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.017 3.35 1000
Water 12.1 1.44e+003 1000
Soil 87.6 2.88e+003 1000
Sediment 0.242 1.3e+004 0
Persistence Time: 2.34e+003 hr