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CAS Num: 004404-45-9
SMILES : S=C=NCCCCCC
CHEM : HEXANE, 1-ISOTHIOCYANATO-
MOL FOR: C7 H13 N1 S1
MOL WT : 143.25
------------------------------ 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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 201.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 50.37
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.832 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-002 atm-m3/mole (1.30E+003 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: 1.272E-003 atm-m3/mole (1.289E+002 Pa-m3/mole)
VP: 0.34 mm Hg (source: MPBPVP)
WS: 50.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -0.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.041
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7878
Biowin2 (Non-Linear Model) : 0.9437
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1810 (weeks )
Biowin4 (Primary Survey Model) : 3.9101 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5335
Biowin6 (MITI Non-Linear Model): 0.6358
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5687
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): 41.6 Pa (0.312 mm Hg)
Log Koa (Koawin est ): 4.041
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-008
Octanol/air (Koa) model: 2.7E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-006
Mackay model : 5.77E-006
Octanol/air (Koa) model: 2.16E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.7041 E-12 cm3/molecule-sec
Half-Life = 1.595 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.145 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.19E-006 (Junge-Pankow, Mackay avg)
2.16E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.2 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 2020 L/kg (Kow method)
Log Koc: 3.305 (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 = 2.145 (BCF = 139.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3500 days (HL = 0.4466 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.157 (BCF = 143.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.157 (BAF = 143.7)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 0.0128 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.276 hours
Half-Life from Model Lake : 114.3 hours (4.762 days)
Removal In Wastewater Treatment:
Total removal: 85.06 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 12.95 percent
Total to Air: 72.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22.8 38.3 1000
Water 50.7 360 1000
Soil 26 720 1000
Sediment 0.509 3.24e+003 0
Persistence Time: 123 hr