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CAS Num: 000591-82-2
SMILES : S=C=NCC(C)C
CHEM : Propane, 1-isothiocyanato-2-methyl-
MOL FOR: C5 H9 N1 S1
MOL WT : 115.19
------------------------------ 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) = 2.70
Log Kow (Exper. database match) = 2.82
Exper. Ref: AUGUSTIN,S ET AL. (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 146.43 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 335 (Mean VP of Antoine & Grain methods)
BP (exp database): 160 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 407.9
log Kow used: 2.82 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 940.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.27E-003 atm-m3/mole (7.37E+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: 9.327E-004 atm-m3/mole (9.450E+001 Pa-m3/mole)
VP: 2.51 mm Hg (source: MPBPVP)
WS: 408 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (exp database)
Log Kaw used: -0.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.347
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6927
Biowin2 (Non-Linear Model) : 0.7979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9446 (weeks )
Biowin4 (Primary Survey Model) : 3.6815 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3690
Biowin6 (MITI Non-Linear Model): 0.3938
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5371
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): 305 Pa (2.29 mm Hg)
Log Koa (Koawin est ): 3.347
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-009
Octanol/air (Koa) model: 5.46E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-007
Mackay model : 7.86E-007
Octanol/air (Koa) model: 4.37E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8696 E-12 cm3/molecule-sec
Half-Life = 2.764 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.169 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.7E-007 (Junge-Pankow, Mackay avg)
4.37E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.24 L/kg (MCI method)
Log Koc: 1.734 (MCI method)
Koc : 610 L/kg (Kow method)
Log Koc: 2.785 (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 = 1.528 (BCF = 33.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6426 days (HL = 0.2277 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.595 (BCF = 39.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.595 (BAF = 39.36)
log Kow used: 2.82 (expkow database)
Volatilization from Water:
Henry LC: 0.00727 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.182 hours
Half-Life from Model Lake : 102.9 hours (4.287 days)
Removal In Wastewater Treatment:
Total removal: 74.54 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.44 percent
Total to Air: 72.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 32.6 66.3 1000
Water 52.5 360 1000
Soil 14.7 720 1000
Sediment 0.213 3.24e+003 0
Persistence Time: 120 hr