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CAS Num: 018060-79-2

SMILES : S=C=NCCCC=C

CHEM : 1-Pentene, 5-isothiocyanato-

MOL FOR: C6 H9 N1 S1

MOL WT : 127.21

------------------------------ 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) = 3.13

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

Boiling Pt (deg C): 179.31 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.998 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 133 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 201

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 160 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 186.15 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 7.19E-003 atm-m3/mole (7.29E+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: 8.311E-004 atm-m3/mole (8.421E+001 Pa-m3/mole)

VP: 0.998 mm Hg (source: MPBPVP)

WS: 201 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -0.532 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.662

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6870

Biowin2 (Non-Linear Model) : 0.7689

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9181 (weeks )

Biowin4 (Primary Survey Model) : 3.6642 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5005

Biowin6 (MITI Non-Linear Model): 0.5566

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6935

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): 121 Pa (0.907 mm Hg)

Log Koa (Koawin est ): 3.662

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

Mackay model : 2.48E-008

Octanol/air (Koa) model: 1.13E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.96E-007

Mackay model : 1.98E-006

Octanol/air (Koa) model: 9.02E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.0107 E-12 cm3/molecule-sec

Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.277 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):

1.44E-006 (Junge-Pankow, Mackay avg)

9.02E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 905.4 L/kg (Kow method)

Log Koc: 2.957 (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 = 1.731 (BCF = 53.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5328 days (HL = 0.2932 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.814 (BCF = 65.16)

Log BAF Arnot-Gobas method (upper trophic) = 1.814 (BAF = 65.16)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 0.00719 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.243 hours

Half-Life from Model Lake : 108.1 hours (4.505 days)

Removal In Wastewater Treatment:

Total removal: 74.71 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 4.22 percent

Total to Air: 70.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.33 6.23 1000

Water 61.5 360 1000

Soil 31.7 720 1000

Sediment 0.401 3.24e+003 0

Persistence Time: 102 hr

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