SMILES : N(=C=S)CC=C
CHEM : 1-Propene, 3-isothiocyanato-
CAS NUM: 000057-06-7
MOL FOR: C4 H5 N1 S1
MOL WT : 99.15
------------------------------ 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) = 2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 135.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.65 (Mean VP of Antoine & Grain methods)
MP (exp database): -80 deg C
BP (exp database): 152 deg C
VP (exp database): 3.70E+00 mm Hg at 30 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1730
log Kow used: 2.15 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1720.6 mg/L
Wat Sol (Exper. database match) = 2000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.08E-003 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.41E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.752E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (KowWin est)
Log Kaw used: -2.006 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.156
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7003
Biowin2 (Non-Linear Model) : 0.8321
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9801 (weeks )
Biowin4 (Primary Survey Model) : 3.7047 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4851
Biowin6 (MITI Non-Linear Model): 0.5445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6415
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): 493 Pa (3.7 mm Hg)
Log Koa (Koawin est ): 4.156
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E-009
Octanol/air (Koa) model: 3.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.2E-007
Mackay model : 4.86E-007
Octanol/air (Koa) model: 2.81E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.2340 E-12 cm3/molecule-sec
Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.713 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): 3.53E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.83
Log Koc: 1.073
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 = 0.952 (BCF = 8.958)
log Kow used: 2.15 (estimated)
Volatilization from Water:
Henry LC: 0.000241 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.538 hours
Half-Life from Model Lake : 121 hours (5.04 days)
Removal In Wastewater Treatment:
Total removal: 12.42 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.13 percent
Total to Air: 10.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 6.68 1000
Water 30.4 360 1000
Soil 67.7 720 1000
Sediment 0.128 3.24e+003 0
Persistence Time: 286 hr