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CAS Number: 14726-36-4
SMILES : S=C(S[Zn]SC(=S)N(C)c2ccccc2)N(C)c1ccccc1
CHEM : Zinc, bis[bis(phenylmethyl)carbamodithioato-S,S']-, (T-4)-
MOL FOR: C16 H16 N2 S4 Zn1
MOL WT : 429.95
------------------------------ 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) = 5.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.82E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.09E-009 (Modified Grain method)
Subcooled liquid VP: 5.39E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.19E-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): 0.04791
log Kow used: 5.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 227.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.54E-009 atm-m3/mole (9.67E-004 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: 4.511E-010 atm-m3/mole (4.570E-005 Pa-m3/mole)
VP: 3.82E-011 mm Hg (source: MPBPVP)
WS: 0.0479 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.41 (KowWin est)
Log Kaw used: -6.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7990
Biowin2 (Non-Linear Model) : 0.6228
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2372 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4840
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1590
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): 7.19E-007 Pa (5.39E-009 mm Hg)
Log Koa (Koawin est ): 11.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17
Octanol/air (Koa) model: 0.162
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.928
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.928 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.287E+005 L/kg (MCI method)
Log Koc: 5.109 (MCI method)
Koc : 1.276E+005 L/kg (Kow method)
Log Koc: 5.106 (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 = 3.236 (BCF = 1720 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1148 days (HL = 1.303 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.708 (BCF = 510.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.717 (BAF = 521.7)
log Kow used: 5.41 (estimated)
Volatilization from Water:
Henry LC: 9.54E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.273E+005 hours (5302 days)
Half-Life from Model Lake : 1.388E+006 hours (5.785E+004 days)
Removal In Wastewater Treatment:
Total removal: 87.04 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.30 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 0.0296 1.27 1000
Water 7.16 900 1000
Soil 47.2 1.8e+003 1000
Sediment 45.6 8.1e+003 0
Persistence Time: 1.92e+003 hr