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CAS Number: 3896-11-5

SMILES : Oc(c(cc(c1)C)C(C)(C)C)c1n(nc(c2cc(c3)CL)c3)n2

CHEM : Phenol, 2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-met


MOL FOR: C17 H18 CL1 N3 O1

MOL WT : 315.81

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 5.55

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 450.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.54E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.05E-007 (Modified Grain method)

Subcooled liquid VP: 8.1E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.08E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.6838

log Kow used: 5.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.021 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.17E-013 atm-m3/mole (1.19E-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: 9.358E-010 atm-m3/mole (9.482E-005 Pa-m3/mole)

VP: 1.54E-009 mm Hg (source: MPBPVP)

WS: 0.684 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.55 (KowWin est)

Log Kaw used: -11.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.870

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4013

Biowin2 (Non-Linear Model) : 0.0235

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0641 (months )

Biowin4 (Primary Survey Model) : 3.0445 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0056

Biowin6 (MITI Non-Linear Model): 0.0070

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9073

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): 1.08E-005 Pa (8.1E-008 mm Hg)

Log Koa (Koawin est ): 16.870

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.278

Octanol/air (Koa) model: 1.82E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.909

Mackay model : 0.957

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.8935 E-12 cm3/molecule-sec

Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.618 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.933 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.402E+004 L/kg (MCI method)

Log Koc: 4.644 (MCI method)

Koc : 1.717E+004 L/kg (Kow method)

Log Koc: 4.235 (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 = 3.108 (BCF = 1283 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4412 days (HL = 2.762 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.013 (BCF = 1030)

Log BAF Arnot-Gobas method (upper trophic) = 3.067 (BAF = 1168)

log Kow used: 5.55 (estimated)

Volatilization from Water:

Henry LC: 1.17E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.893E+009 hours (3.705E+008 days)

Half-Life from Model Lake : 9.701E+010 hours (4.042E+009 days)

Removal In Wastewater Treatment:

Total removal: 88.88 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.13 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 6.72e-006 17.2 1000

Water 6.05 1.44e+003 1000

Soil 74.4 2.88e+003 1000

Sediment 19.5 1.3e+004 0

Persistence Time: 3.53e+003 hr

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