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CAS Number: 95-14-7
SMILES : c1ccc2nnnc2c1
CHEM : 1H-Benzotriazole
MOL FOR: C6 H5 N3
MOL WT : 119.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.17
Log Kow (Exper. database match) = 1.44
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 1.44
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00328 (Modified Grain method)
MP (exp database): 100 deg C
BP (exp database): 350 deg C
Subcooled liquid VP: 0.000132 mm Hg (25 deg C, Mod-Grain method)
: 0.0176 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5957
log Kow used: 1.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.98e+004 mg/L (25 deg C)
Exper. Ref: DAVIS,LN ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30294 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzotriazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-007 atm-m3/mole (1.49E-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: 6.473E-010 atm-m3/mole (6.559E-005 Pa-m3/mole)
VP: 2.46E-005 mm Hg (source: MPBPVP)
WS: 5.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (exp database)
Log Kaw used: -5.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6908
Biowin2 (Non-Linear Model) : 0.7887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9359 (weeks )
Biowin4 (Primary Survey Model) : 3.6759 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3906
Biowin6 (MITI Non-Linear Model): 0.3935
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 0.0176 Pa (0.000132 mm Hg)
Log Koa (Koawin est ): 6.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00017
Octanol/air (Koa) model: 1.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00612
Mackay model : 0.0135
Octanol/air (Koa) model: 9E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec
Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00979 (Junge-Pankow, Mackay avg)
9E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.92 L/kg (MCI method)
Log Koc: 1.724 (MCI method)
Koc : 62.3 L/kg (Kow method)
Log Koc: 1.795 (Kow method)
Experimental Log Koc: 1.69 (database)
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 = 0.617 (BCF = 4.141 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5898 days (HL = 0.2572 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.514)
Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.514)
log Kow used: 1.44 (expkow database)
Volatilization from Water:
Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4348 hours (181.2 days)
Half-Life from Model Lake : 4.753E+004 hours (1980 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 257 1000
Water 24.2 360 1000
Soil 73.9 720 1000
Sediment 0.0969 3.24e+003 0
Persistence Time: 606 hr