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CAS Number: 103-72-0

SMILES : N(c(cccc1)c1)=C=S

CHEM : Benzene, isothiocyanato-

MOL FOR: C7 H5 N1 S1

MOL WT : 135.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.33

Log Kow (Exper. database match) = 3.28

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 225.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 16.6 (Mean VP of Antoine & Grain methods)

MP (exp database): -21 deg C

BP (exp database): 221 deg C

VP (exp database): 1.50E+00 mm Hg (2.00E+002 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 138.6

log Kow used: 3.28 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 89.9 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 130.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.81E-004 atm-m3/mole (7.91E+001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.97E-03 atm-m3/mole (3.01E+002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.604E-004 atm-m3/mole (1.625E+001 Pa-m3/mole)

VP: 0.125 mm Hg (source: MPBPVP)

WS: 139 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.28 (exp database)

Log Kaw used: -0.916 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.196

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8113

Biowin2 (Non-Linear Model) : 0.9473

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9224 (weeks )

Biowin4 (Primary Survey Model) : 3.6576 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3511

Biowin6 (MITI Non-Linear Model): 0.3151

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5771

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): 200 Pa (1.5 mm Hg)

Log Koa (Koawin est ): 4.196

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.5E-008

Octanol/air (Koa) model: 3.85E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.42E-007

Mackay model : 1.2E-006

Octanol/air (Koa) model: 3.08E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.1389 E-12 cm3/molecule-sec

Half-Life = 5.001 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 60.007 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.71E-007 (Junge-Pankow, Mackay avg)

3.08E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 218.8 L/kg (MCI method)

Log Koc: 2.340 (MCI method)

Koc : 1096 L/kg (Kow method)

Log Koc: 3.040 (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 = 1.831 (BCF = 67.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5747 days (HL = 0.2663 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.854 (BCF = 71.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.854 (BAF = 71.43)

log Kow used: 3.28 (expkow database)

Volatilization from Water:

Henry LC: 0.00297 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.416 hours

Half-Life from Model Lake : 112.9 hours (4.706 days)

Removal In Wastewater Treatment:

Total removal: 56.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 6.45 percent

Total to Air: 50.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 20.9 120 1000

Water 30.1 360 1000

Soil 48.7 720 1000

Sediment 0.307 3.24e+003 0

Persistence Time: 215 hr

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