SMILES : S=C=NC(C)C
CHEM : 2-isothiocyanatopropane
CAS NUM: 002253-73-8
MOL FOR: C4 H7 N1 S1
MOL WT : 101.17
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 123.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 13.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1508
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2843.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.48E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.165E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -0.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6994
Biowin2 (Non-Linear Model) : 0.8281
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9756 (weeks )
Biowin4 (Primary Survey Model) : 3.7018 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3613
Biowin6 (MITI Non-Linear Model): 0.3880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5111
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): 1.64E+003 Pa (12.3 mm Hg)
Log Koa (Koawin est ): 2.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-009
Octanol/air (Koa) model: 1.78E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-008
Mackay model : 1.46E-007
Octanol/air (Koa) model: 1.42E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2746 E-12 cm3/molecule-sec
Half-Life = 4.702 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9.914
Log Koc: 0.996
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 = 1.001 (BCF = 10.01)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 0.00548 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.1 hours
Half-Life from Model Lake : 96.71 hours (4.03 days)
Removal In Wastewater Treatment:
Total removal: 68.69 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.19 percent
Total to Air: 67.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35.1 113 1000
Water 45.6 360 1000
Soil 19 720 1000
Sediment 0.208 3.24e+003 0
Persistence Time: 139 hr