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CAS Num: 000622-78-6
SMILES : N(=C=S)Cc(cccc1)c1
CHEM : Benzene, (isothiocyanatomethyl)-
MOL FOR: C8 H7 N1 S1
MOL WT : 149.21
------------------------------ 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) = 3.01
Log Kow (Exper. database match) = 3.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0355 (Modified Grain method)
VP (Pa, 25 deg C) : 4.73 (Modified Grain method)
BP (exp database): 243 deg C
VP (exp database): 1.53E-02 mm Hg (2.04E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )
: 2.21 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 153.1
log Kow used: 3.16 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 109 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 108.99 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.51E-004 atm-m3/mole (2.54E+001 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: 4.552E-005 atm-m3/mole (4.613E+000 Pa-m3/mole)
VP: 0.0355 mm Hg (source: MPBPVP)
WS: 153 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (exp database)
Log Kaw used: -1.989 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8046
Biowin2 (Non-Linear Model) : 0.9364
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2536
Biowin6 (MITI Non-Linear Model): 0.2132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5698
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): 2.2 Pa (0.0165 mm Hg)
Log Koa (Koawin est ): 5.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-006
Octanol/air (Koa) model: 3.46E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-005
Mackay model : 0.000109
Octanol/air (Koa) model: 2.77E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec
Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.210 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.92E-005 (Junge-Pankow, Mackay avg)
2.77E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.7 L/kg (MCI method)
Log Koc: 2.601 (MCI method)
Koc : 940.6 L/kg (Kow method)
Log Koc: 2.973 (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 = 1.752 (BCF = 56.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9840 days (HL = 0.1037 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.526 (BCF = 33.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.526 (BAF = 33.59)
log Kow used: 3.16 (expkow database)
Volatilization from Water:
Henry LC: 0.000251 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.096 hours
Half-Life from Model Lake : 147.1 hours (6.129 days)
Removal In Wastewater Treatment:
Total removal: 16.87 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.77 percent
Total to Air: 9.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.48 44.4 1000
Water 20.3 360 1000
Soil 74.9 720 1000
Sediment 0.331 3.24e+003 0
Persistence Time: 406 hr