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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

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