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CAS Number: 2253-93-2
SMILES : S=C=NCC=CC
CHEM : 2-BUTENE, 1-ISOTHIOCYANATO-
MOL FOR: C5 H7 N1 S1
MOL WT : 113.18
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 166.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 249 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 693.6
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1219.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.40E-003 atm-m3/mole (6.48E+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: 4.015E-004 atm-m3/mole (4.068E+001 Pa-m3/mole)
VP: 1.87 mm Hg (source: MPBPVP)
WS: 694 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -0.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8021
Biowin2 (Non-Linear Model) : 0.9625
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2474 (weeks )
Biowin4 (Primary Survey Model) : 3.9535 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4376
Biowin6 (MITI Non-Linear Model): 0.4413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3177
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): 227 Pa (1.7 mm Hg)
Log Koa (Koawin est ): 3.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-008
Octanol/air (Koa) model: 3.4E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-007
Mackay model : 1.06E-006
Octanol/air (Koa) model: 2.72E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.4700 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.0700 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.233 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.68E-007 (Junge-Pankow, Mackay avg)
2.72E-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 : 438.1 L/kg (Kow method)
Log Koc: 2.642 (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 = 1.355 (BCF = 22.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5399 days (HL = 0.2884 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.455 (BCF = 28.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.455 (BAF = 28.49)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 0.0064 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.183 hours
Half-Life from Model Lake : 102.1 hours (4.255 days)
Removal In Wastewater Treatment:
Total removal: 71.95 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.69 percent
Total to Air: 70.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.84 1.44 1000
Water 72.1 360 1000
Soil 25.7 720 1000
Sediment 0.322 3.24e+003 0
Persistence Time: 87.4 hr