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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
near
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:
Benzotriazoles
Phenols
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