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CAS Num: 000556-61-6
SMILES : N(=C=S)C
CHEM : Methane, isothiocyanato-
MOL FOR: C2 H3 N1 S1
MOL WT : 73.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.30
Log Kow (Exper. database match) = 0.94
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 90.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12.2 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E+003 (Modified Grain method)
MP (exp database): 36 deg C
BP (exp database): 119 deg C
VP (exp database): 3.54E+00 mm Hg (4.72E+002 Pa) at 25 deg C
Subcooled liquid VP: 4.55 mm Hg (25 deg C, exp database VP )
: 606 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.113e+004
log Kow used: 0.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7600 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14542 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.11E-003 atm-m3/mole (3.15E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.48E-05 atm-m3/mole (4.54E+000 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: 5.554E-005 atm-m3/mole (5.628E+000 Pa-m3/mole)
VP: 12.2 mm Hg (source: MPBPVP)
WS: 2.11E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.94 (exp database)
Log Kaw used: -2.737 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7127
Biowin2 (Non-Linear Model) : 0.8777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0376 (weeks )
Biowin4 (Primary Survey Model) : 3.7423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4950
Biowin6 (MITI Non-Linear Model): 0.6069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7565
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): 607 Pa (4.55 mm Hg)
Log Koa (Koawin est ): 3.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.95E-009
Octanol/air (Koa) model: 1.17E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-007
Mackay model : 3.96E-007
Octanol/air (Koa) model: 9.33E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1360 E-12 cm3/molecule-sec
Half-Life = 78.647 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.87E-007 (Junge-Pankow, Mackay avg)
9.33E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.66 L/kg (MCI method)
Log Koc: 1.028 (MCI method)
Koc : 55.65 L/kg (Kow method)
Log Koc: 1.745 (Kow method)
Experimental Log Koc: 0.97 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1905 days (HL = 0.06448 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.190 (BCF = 1.548)
Log BAF Arnot-Gobas method (upper trophic) = 0.190 (BAF = 1.548)
log Kow used: 0.94 (expkow database)
Volatilization from Water:
Henry LC: 4.48E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 12.05 hours
Half-Life from Model Lake : 203.1 hours (8.463 days)
Removal In Wastewater Treatment:
Total removal: 4.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 2.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.9 1.89e+003 1000
Water 36.6 360 1000
Soil 51.4 720 1000
Sediment 0.0835 3.24e+003 0
Persistence Time: 358 hr