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CAS Number: 4430-39-1
SMILES : CSCCCCCCN=C=S
CHEM : 1-isothiocyanato-6-methylsulfanylhexane
MOL FOR: C8 H15 N1 S2
MOL WT : 189.34
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00643 (Modified Grain method)
VP (Pa, 25 deg C) : 0.858 (Modified Grain method)
Subcooled liquid VP: 0.00888 mm Hg (25 deg C, Mod-Grain method)
: 1.18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.93
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.967 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-004 atm-m3/mole (1.39E+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: 6.178E-005 atm-m3/mole (6.260E+000 Pa-m3/mole)
VP: 0.00643 mm Hg (source: MPBPVP)
WS: 25.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -2.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6574
Biowin2 (Non-Linear Model) : 0.5794
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7808 (weeks )
Biowin4 (Primary Survey Model) : 3.5746 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4458
Biowin6 (MITI Non-Linear Model): 0.4149
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9125
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): 1.18 Pa (0.00888 mm Hg)
Log Koa (Koawin est ): 6.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-006
Octanol/air (Koa) model: 3.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.15E-005
Mackay model : 0.000203
Octanol/air (Koa) model: 2.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.5226 E-12 cm3/molecule-sec
Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.929 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000147 (Junge-Pankow, Mackay avg)
2.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711.4 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 2236 L/kg (Kow method)
Log Koc: 3.350 (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 = 2.202 (BCF = 159.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4516 days (HL = 0.3535 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.095 (BCF = 124.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.095 (BAF = 124.5)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.000137 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.285 hours
Half-Life from Model Lake : 194.8 hours (8.119 days)
Removal In Wastewater Treatment:
Total removal: 27.65 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 22.46 percent
Total to Air: 4.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.64 13.9 1000
Water 20.8 360 1000
Soil 77 720 1000
Sediment 0.548 3.24e+003 0
Persistence Time: 428 hr