SMILES : S=C=NCCCC=C
CHEM : 1-Pentene, 5-isothiocyanato-
CAS NUM: 018060-79-2
MOL FOR: C6 H9 N1 S1
MOL WT : 127.21
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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
Wat Sol (Exper. database match) = 160.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.19E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.311E-004 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 40.23
Log Koc: 1.605
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.708 (BCF = 51.11)
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: 3.433 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 3.34 6.23 1000
Water 35.6 360 1000
Soil 60.3 720 1000
Sediment 0.76 3.24e+003 0
Persistence Time: 176 hr