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CAS Number: 103-72-0
SMILES : N(c(cccc1)c1)=C=S
CHEM : Benzene, isothiocyanato-
MOL FOR: C7 H5 N1 S1
MOL WT : 135.18
------------------------------ 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) = 3.33
Log Kow (Exper. database match) = 3.28
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -21 deg C
BP (exp database): 221 deg C
VP (exp database): 1.50E+00 mm Hg (2.00E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 138.6
log Kow used: 3.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 89.9 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 130.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.81E-004 atm-m3/mole (7.91E+001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.97E-03 atm-m3/mole (3.01E+002 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: 1.604E-004 atm-m3/mole (1.625E+001 Pa-m3/mole)
VP: 0.125 mm Hg (source: MPBPVP)
WS: 139 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (exp database)
Log Kaw used: -0.916 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8113
Biowin2 (Non-Linear Model) : 0.9473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9224 (weeks )
Biowin4 (Primary Survey Model) : 3.6576 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3511
Biowin6 (MITI Non-Linear Model): 0.3151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 200 Pa (1.5 mm Hg)
Log Koa (Koawin est ): 4.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-008
Octanol/air (Koa) model: 3.85E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.42E-007
Mackay model : 1.2E-006
Octanol/air (Koa) model: 3.08E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.1389 E-12 cm3/molecule-sec
Half-Life = 5.001 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 60.007 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.71E-007 (Junge-Pankow, Mackay avg)
3.08E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.8 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 1096 L/kg (Kow method)
Log Koc: 3.040 (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 = 1.831 (BCF = 67.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5747 days (HL = 0.2663 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.854 (BCF = 71.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.854 (BAF = 71.43)
log Kow used: 3.28 (expkow database)
Volatilization from Water:
Henry LC: 0.00297 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.416 hours
Half-Life from Model Lake : 112.9 hours (4.706 days)
Removal In Wastewater Treatment:
Total removal: 56.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 6.45 percent
Total to Air: 50.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.9 120 1000
Water 30.1 360 1000
Soil 48.7 720 1000
Sediment 0.307 3.24e+003 0
Persistence Time: 215 hr