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CAS Number: 49776-81-0

SMILES : C=CCCCCN=C=S

CHEM : 6-isothiocyanatohex-1-ene

MOL FOR: C7 H11 N1 S1

MOL WT : 141.23

------------------------------ 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) = 3.62

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

Boiling Pt (deg C): 199.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.366 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 48.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 67.16

log Kow used: 3.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 60.016 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 9.55E-003 atm-m3/mole (9.68E+002 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: 1.013E-003 atm-m3/mole (1.026E+002 Pa-m3/mole)

VP: 0.366 mm Hg (source: MPBPVP)

WS: 67.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.62 (KowWin est)

Log Kaw used: -0.408 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.028

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6803

Biowin2 (Non-Linear Model) : 0.7317

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8871 (weeks )

Biowin4 (Primary Survey Model) : 3.6440 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5082

Biowin6 (MITI Non-Linear Model): 0.5627

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7195

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 44.7 Pa (0.335 mm Hg)

Log Koa (Koawin est ): 4.028

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

Mackay model : 6.72E-008

Octanol/air (Koa) model: 2.62E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.43E-006

Mackay model : 5.37E-006

Octanol/air (Koa) model: 2.09E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.4237 E-12 cm3/molecule-sec

Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.085 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

3.9E-006 (Junge-Pankow, Mackay avg)

2.09E-007 (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 : 1690 L/kg (Kow method)

Log Koc: 3.228 (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 = 2.055 (BCF = 113.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3937 days (HL = 0.4039 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.089 (BCF = 122.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.089 (BAF = 122.7)

log Kow used: 3.62 (estimated)

Volatilization from Water:

Henry LC: 0.00955 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.286 hours

Half-Life from Model Lake : 113.7 hours (4.736 days)

Removal In Wastewater Treatment:

Total removal: 80.66 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 10.32 percent

Total to Air: 70.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.62 6.02 1000

Water 56.5 360 1000

Soil 37.3 720 1000

Sediment 0.567 3.24e+003 0

Persistence Time: 111 hr

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