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CAS Num: 000592-82-5
SMILES : N(=C=S)CCCC
CHEM : Butane, 1-isothiocyanato-
MOL FOR: C5 H9 N1 S1
MOL WT : 115.19
------------------------------ 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) = 2.77
Log Kow (Exper. database match) = 2.92
Exper. Ref: AUGUSTIN,S ET AL. (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 159.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 229 (Mean VP of Antoine & Grain methods)
BP (exp database): 168 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 335.1
log Kow used: 2.92 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 561.04 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-003 atm-m3/mole (7.37E+002 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: 7.780E-004 atm-m3/mole (7.883E+001 Pa-m3/mole)
VP: 1.72 mm Hg (source: MPBPVP)
WS: 335 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (exp database)
Log Kaw used: -0.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.447
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8011
Biowin2 (Non-Linear Model) : 0.9615
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2429 (weeks )
Biowin4 (Primary Survey Model) : 3.9506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5181
Biowin6 (MITI Non-Linear Model): 0.6244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5168
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 208 Pa (1.56 mm Hg)
Log Koa (Koawin est ): 3.447
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-008
Octanol/air (Koa) model: 6.87E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-007
Mackay model : 1.15E-006
Octanol/air (Koa) model: 5.5E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8780 E-12 cm3/molecule-sec
Half-Life = 2.758 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.098 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.37E-007 (Junge-Pankow, Mackay avg)
5.5E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.49 L/kg (MCI method)
Log Koc: 1.810 (MCI method)
Koc : 692.9 L/kg (Kow method)
Log Koc: 2.841 (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 v3.00):
Log BCF from regression-based method = 1.594 (BCF = 39.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5832 days (HL = 0.2611 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.680 (BCF = 47.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.680 (BAF = 47.84)
log Kow used: 2.92 (expkow database)
Volatilization from Water:
Henry LC: 0.00727 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.182 hours
Half-Life from Model Lake : 102.9 hours (4.287 days)
Removal In Wastewater Treatment:
Total removal: 74.63 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.89 percent
Total to Air: 71.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 31.8 66.2 1000
Water 51.5 360 1000
Soil 16.4 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 122 hr