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CAS Number: 2086-86-4
SMILES : c1cc(ccc1CN=C=S)O
CHEM : 4-(isothiocyanatomethyl)phenol
MOL FOR: C8 H7 N1 O1 S1
MOL WT : 165.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000305 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0407 (Modified Grain method)
Subcooled liquid VP: 0.000976 mm Hg (25 deg C, Mod-Grain method)
: 0.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1709
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3430.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-008 atm-m3/mole (2.65E-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: 3.880E-008 atm-m3/mole (3.931E-003 Pa-m3/mole)
VP: 0.000305 mm Hg (source: MPBPVP)
WS: 1.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -5.972 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7847
Biowin2 (Non-Linear Model) : 0.8280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8905 (weeks )
Biowin4 (Primary Survey Model) : 3.6491 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2620
Biowin6 (MITI Non-Linear Model): 0.1979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5278
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): 0.13 Pa (0.000976 mm Hg)
Log Koa (Koawin est ): 8.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E-005
Octanol/air (Koa) model: 7.8E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000832
Mackay model : 0.00184
Octanol/air (Koa) model: 0.0062
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.6772 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.080 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00134 (Junge-Pankow, Mackay avg)
0.0062 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 512.1 L/kg (MCI method)
Log Koc: 2.709 (MCI method)
Koc : 619.1 L/kg (Kow method)
Log Koc: 2.792 (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 = 1.335 (BCF = 21.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3554 days (HL = 0.04412 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.052 (BCF = 11.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.052 (BAF = 11.26)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 2.61E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.883E+004 hours (1201 days)
Half-Life from Model Lake : 3.147E+005 hours (1.311E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.254 6.16 1000
Water 20.4 360 1000
Soil 79 720 1000
Sediment 0.408 3.24e+003 0
Persistence Time: 600 hr