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CAS Number: 127519-17-9
SMILES : O=C(CCc1cc(c(c(c1)n3nc2c(n3)cccc2)O)C(C)(C)C)OCCCC(C)CC
CHEM : Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)
-4-hydroxy-, C7-9-branched and linear alkyl esters
MOL FOR: C26 H35 N3 O3
MOL WT : 437.59
------------------------------ 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) = 7.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.3E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.06E-011 (Modified Grain method)
Subcooled liquid VP: 1.07E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-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): 0.001445
log Kow used: 7.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032664 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzotriazoles
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-015 atm-m3/mole (2.77E-010 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: 2.112E-010 atm-m3/mole (2.140E-005 Pa-m3/mole)
VP: 5.3E-013 mm Hg (source: MPBPVP)
WS: 0.00145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.81 (KowWin est)
Log Kaw used: -12.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7000
Biowin2 (Non-Linear Model) : 0.6541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1418 (months )
Biowin4 (Primary Survey Model) : 3.2631 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0780
Biowin6 (MITI Non-Linear Model): 0.0174
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3737
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): 1.43E-008 Pa (1.07E-010 mm Hg)
Log Koa (Koawin est ): 20.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 210
Octanol/air (Koa) model: 1.42E+008
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 = 24.9956 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.135 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 : 8.273E+005 L/kg (MCI method)
Log Koc: 5.918 (MCI method)
Koc : 2.625E+005 L/kg (Kow method)
Log Koc: 5.419 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.825E-002 L/mol-sec
Kb Half-Life at pH 8: 117.539 days
Kb Half-Life at pH 7: 3.218 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.504 (BCF = 3191 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1222 days (HL = 1.325 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.585 (BCF = 38.49)
Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.9)
log Kow used: 7.81 (estimated)
Volatilization from Water:
Henry LC: 2.73E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.486E+011 hours (1.869E+010 days)
Half-Life from Model Lake : 4.894E+012 hours (2.039E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.000105 10.3 1000
Water 3.32 1.44e+003 1000
Soil 56.4 2.88e+003 1000
Sediment 40.3 1.3e+004 0
Persistence Time: 4.66e+003 hr