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CAS Number: 2284-20-0
SMILES : c1cc(OC)ccc1N=C=S
CHEM : Benzene, 1-isothiocyanato-4-methoxy
MOL FOR: C8 H7 N1 O1 S1
MOL WT : 165.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.41
Log Kow (Exper. database match) = 3.58
Exper. Ref: AUGUSTIN,S ET AL. (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)
VP (Pa, 25 deg C) : 0.728 (Modified Grain method)
MP (exp database): 18 deg C
BP (exp database): 280.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.75
log Kow used: 3.58 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.298 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-005 atm-m3/mole (4.68E+000 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: 2.091E-005 atm-m3/mole (2.119E+000 Pa-m3/mole)
VP: 0.00546 mm Hg (source: MPBPVP)
WS: 56.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (exp database)
Log Kaw used: -2.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8008
Biowin2 (Non-Linear Model) : 0.9484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7760 (weeks )
Biowin4 (Primary Survey Model) : 3.6865 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4492
Biowin6 (MITI Non-Linear Model): 0.3963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5528
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): 0.728 Pa (0.00546 mm Hg)
Log Koa (Koawin est ): 6.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.12E-006
Octanol/air (Koa) model: 4.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.00033
Octanol/air (Koa) model: 3.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.4192 E-12 cm3/molecule-sec
Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.256 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000239 (Junge-Pankow, Mackay avg)
3.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.2 L/kg (MCI method)
Log Koc: 2.147 (MCI method)
Koc : 1827 L/kg (Kow method)
Log Koc: 3.262 (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 v3.01):
Log BCF from regression-based method = 2.029 (BCF = 106.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0469 days (HL = 0.8976 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.289 (BCF = 194.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.5)
log Kow used: 3.58 (expkow database)
Volatilization from Water:
Henry LC: 4.62E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.6 hours
Half-Life from Model Lake : 299.8 hours (12.49 days)
Removal In Wastewater Treatment:
Total removal: 16.90 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.62 percent
Total to Air: 2.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.24 10.5 1000
Water 25.7 360 1000
Soil 72.9 720 1000
Sediment 0.189 3.24e+003 0
Persistence Time: 418 hr