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CAS Number: 125304-04-3

SMILES : Oc1c(cc(cc1n3nc2c(n3)cccc2)C)CCCCCCCCCCCC

CHEM : Phenol, 2-(2H-benzotriazol-2-yl)-6-dodecyl-4-methyl-, branched and li


MOL FOR: C25 H35 N3 O1

MOL WT : 393.58

------------------------------ 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) = 8.95

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

Boiling Pt (deg C): 535.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 229.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.33E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.1E-010 (Modified Grain method)

Subcooled liquid VP: 3.65E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.87E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0002915

log Kow used: 8.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0018918 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 1.52E-012 atm-m3/mole (1.54E-007 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: 4.139E-009 atm-m3/mole (4.194E-004 Pa-m3/mole)

VP: 2.33E-012 mm Hg (source: MPBPVP)

WS: 0.000291 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.95 (KowWin est)

Log Kaw used: -10.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.157

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8938

Biowin2 (Non-Linear Model) : 0.7902

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5344 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4516 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1351

Biowin6 (MITI Non-Linear Model): 0.0419

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2867

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): 4.87E-008 Pa (3.65E-010 mm Hg)

Log Koa (Koawin est ): 19.157

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

Mackay model : 61.6

Octanol/air (Koa) model: 3.52E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.5856 E-12 cm3/molecule-sec

Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.064 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.941E+006 L/kg (MCI method)

Log Koc: 6.694 (MCI method)

Koc : 1.304E+006 L/kg (Kow method)

Log Koc: 6.115 (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 = 2.573 (BCF = 374.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0996 days (HL = 12.58 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.05)

Log BAF Arnot-Gobas method (upper trophic) = 3.762 (BAF = 5780)

log Kow used: 8.95 (estimated)

Volatilization from Water:

Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.642E+008 hours (3.184E+007 days)

Half-Life from Model Lake : 8.336E+009 hours (3.473E+008 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0235 8.13 1000

Water 6.08 900 1000

Soil 60 1.8e+003 1000

Sediment 33.9 8.1e+003 0

Persistence Time: 2.52e+003 hr

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