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CAS Number: 3864-99-1
SMILES : Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1n(nc(c2cc(c3)CL)c3)n2
CHEM : Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylethyl)-
MOL FOR: C20 H24 CL1 N3 O1
MOL WT : 357.89
------------------------------ 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) = 6.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.71E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.61E-008 (Modified Grain method)
Subcooled liquid VP: 1.91E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.54E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02628
log Kow used: 6.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0259 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzotriazoles
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.74E-013 atm-m3/mole (2.78E-008 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: 4.856E-009 atm-m3/mole (4.920E-004 Pa-m3/mole)
VP: 2.71E-010 mm Hg (source: MPBPVP)
WS: 0.0263 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.91 (KowWin est)
Log Kaw used: -10.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1427
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8338 (months )
Biowin4 (Primary Survey Model) : 2.8989 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1034
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1085
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): 2.55E-006 Pa (1.91E-008 mm Hg)
Log Koa (Koawin est ): 17.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18
Octanol/air (Koa) model: 1.78E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.977
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.1659 E-12 cm3/molecule-sec
Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.749 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.983 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.884E+005 L/kg (MCI method)
Log Koc: 5.275 (MCI method)
Koc : 9.705E+004 L/kg (Kow method)
Log Koc: 4.987 (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 = 4.007 (BCF = 1.016e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0979 days (HL = 12.53 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.885 (BCF = 767.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.864 (BAF = 7315)
log Kow used: 6.91 (estimated)
Volatilization from Water:
Henry LC: 2.74E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.042E+009 hours (1.684E+008 days)
Half-Life from Model Lake : 4.41E+010 hours (1.837E+009 days)
Removal In Wastewater Treatment:
Total removal: 93.80 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.02 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 5.39e-005 19.5 1000
Water 3.96 1.44e+003 1000
Soil 60.7 2.88e+003 1000
Sediment 35.4 1.3e+004 0
Persistence Time: 4.34e+003 hr