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CAS Num: 002257-09-2

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

CHEM : Benzene, (2-isothiocyanatoethyl)-

MOL FOR: C9 H9 N1 S1

MOL WT : 163.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.50

Log Kow (Exper. database match) = 3.47

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

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

Boiling Pt (deg C): 260.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0113 (Modified Grain method)

VP (Pa, 25 deg C) : 1.5 (Modified Grain method)

BP (exp database): 139-140 @ 11 mm Hg deg C

Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)

: 2.01 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 71.96

log Kow used: 3.47 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 110 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 34.626 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 3.33E-004 atm-m3/mole (3.38E+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: 3.373E-005 atm-m3/mole (3.418E+000 Pa-m3/mole)

VP: 0.0113 mm Hg (source: MPBPVP)

WS: 72 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.47 (exp database)

Log Kaw used: -1.866 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.336

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8526

Biowin2 (Non-Linear Model) : 0.9555

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7856 (weeks )

Biowin4 (Primary Survey Model) : 3.5486 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2613

Biowin6 (MITI Non-Linear Model): 0.2173

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4813

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): 2.01 Pa (0.0151 mm Hg)

Log Koa (Koawin est ): 5.336

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

Mackay model : 1.49E-006

Octanol/air (Koa) model: 5.32E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-005

Mackay model : 0.000119

Octanol/air (Koa) model: 4.26E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.1427 E-12 cm3/molecule-sec

Half-Life = 1.497 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.970 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.65E-005 (Junge-Pankow, Mackay avg)

4.26E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.6 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 1396 L/kg (Kow method)

Log Koc: 3.145 (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 = 1.957 (BCF = 90.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7225 days (HL = 0.1895 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.803 (BCF = 63.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.803 (BAF = 63.56)

log Kow used: 3.47 (expkow database)

Volatilization from Water:

Henry LC: 0.000333 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.55 hours

Half-Life from Model Lake : 145.9 hours (6.078 days)

Removal In Wastewater Treatment:

Total removal: 23.38 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 11.44 percent

Total to Air: 11.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.87 35.9 1000

Water 18.9 360 1000

Soil 76.7 720 1000

Sediment 0.509 3.24e+003 0

Persistence Time: 412 hr

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