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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

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