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CAS Num: 002440-22-4
SMILES : Oc1ccc(C)cc1n2nc3ccccc3n2
CHEM : Phenol, 2-(2H-benzotriazol-2-yl)-4-methyl-
MOL FOR: C13 H11 N3 O1
MOL WT : 225.25
------------------------------ 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) = 3.00
Log Kow (Exper. database match) = 4.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 396.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-005 (Modified Grain method)
MP (exp database): 131-133 deg C
Subcooled liquid VP: 2.15E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000287 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.59
log Kow used: 4.31 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2931.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzotriazoles
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-014 atm-m3/mole (6.20E-009 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: 2.166E-009 atm-m3/mole (2.195E-004 Pa-m3/mole)
VP: 1.87E-007 mm Hg (source: MPBPVP)
WS: 25.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (exp database)
Log Kaw used: -11.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.912
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8108
Biowin2 (Non-Linear Model) : 0.7851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6829 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4939 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2052
Biowin6 (MITI Non-Linear Model): 0.0878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1230
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): 0.000287 Pa (2.15E-006 mm Hg)
Log Koa (Koawin est ): 15.912
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0105
Octanol/air (Koa) model: 2E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.274
Mackay model : 0.456
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.4624 E-12 cm3/molecule-sec
Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.365 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3915 L/kg (MCI method)
Log Koc: 3.593 (MCI method)
Koc : 3539 L/kg (Kow method)
Log Koc: 3.549 (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 = 2.511 (BCF = 324.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0097 days (HL = 1.023 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.554 (BCF = 358.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.555 (BAF = 358.9)
log Kow used: 4.31 (expkow database)
Volatilization from Water:
Henry LC: 6.12E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.436E+010 hours (5.983E+008 days)
Half-Life from Model Lake : 1.566E+011 hours (6.526E+009 days)
Removal In Wastewater Treatment:
Total removal: 45.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.36 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 5.32e-007 8.43 1000
Water 11 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 1.89e+003 hr