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CAS Number: 51598-96-0
SMILES : S=C=NCCC=CSC
CHEM : 1-BUTENE, 4-ISOTHIOCYANATO-1-(METHYLTHIO)-
MOL FOR: C6 H9 N1 S2
MOL WT : 159.27
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0412 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.49 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 208.9
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 522.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-004 atm-m3/mole (1.96E+001 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: 4.133E-005 atm-m3/mole (4.188E+000 Pa-m3/mole)
VP: 0.0412 mm Hg (source: MPBPVP)
WS: 209 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -2.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6717
Biowin2 (Non-Linear Model) : 0.6786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8472 (weeks )
Biowin4 (Primary Survey Model) : 3.6180 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3499
Biowin6 (MITI Non-Linear Model): 0.2429
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6614
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): 5.28 Pa (0.0396 mm Hg)
Log Koa (Koawin est ): 5.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-007
Octanol/air (Koa) model: 2.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.05E-005
Mackay model : 4.55E-005
Octanol/air (Koa) model: 2.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.4584 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 69.0584 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.088 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.859 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.3E-005 (Junge-Pankow, Mackay avg)
2.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.2 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 719.9 L/kg (Kow method)
Log Koc: 2.857 (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 = 1.613 (BCF = 41.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5479 days (HL = 0.2832 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.713 (BCF = 51.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.713 (BAF = 51.61)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.097 hours
Half-Life from Model Lake : 161.4 hours (6.726 days)
Removal In Wastewater Treatment:
Total removal: 13.30 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.91 percent
Total to Air: 8.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.66 3.84 1000
Water 22.9 360 1000
Soil 76.2 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 376 hr