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CAS Number: 3147-75-9
SMILES : Oc(c(n(nc(c1ccc2)c2)n1)cc(c3)C(CC(C)(C)C)(C)C)c3
CHEM : Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-
MOL FOR: C20 H25 N3 O1
MOL WT : 323.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.46E-007 (Modified Grain method)
Subcooled liquid VP: 6.11E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.15E-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): 0.1678
log Kow used: 6.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4403 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzotriazoles
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-013 atm-m3/mole (4.51E-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: 2.790E-009 atm-m3/mole (2.827E-004 Pa-m3/mole)
VP: 1.1E-009 mm Hg (source: MPBPVP)
WS: 0.168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.21 (KowWin est)
Log Kaw used: -10.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.950
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3415
Biowin2 (Non-Linear Model) : 0.0160
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1165 (months )
Biowin4 (Primary Survey Model) : 3.1139 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0584
Biowin6 (MITI Non-Linear Model): 0.0154
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7915
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): 8.15E-006 Pa (6.11E-008 mm Hg)
Log Koa (Koawin est ): 16.950
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.368
Octanol/air (Koa) model: 2.19E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.93
Mackay model : 0.967
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9522 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.017 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.949 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.301E+005 L/kg (MCI method)
Log Koc: 5.114 (MCI method)
Koc : 3.979E+004 L/kg (Kow method)
Log Koc: 4.600 (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 = 3.767 (BCF = 5843 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9049 days (HL = 8.034 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.356 (BCF = 2268)
Log BAF Arnot-Gobas method (upper trophic) = 4.067 (BAF = 1.167e+004)
log Kow used: 6.21 (estimated)
Volatilization from Water:
Henry LC: 4.45E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.366E+009 hours (9.859E+007 days)
Half-Life from Model Lake : 2.581E+010 hours (1.076E+009 days)
Removal In Wastewater Treatment:
Total removal: 92.87 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.10 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 2.79e-005 8.03 1000
Water 4.16 1.44e+003 1000
Soil 61.9 2.88e+003 1000
Sediment 33.9 1.3e+004 0
Persistence Time: 4.24e+003 hr