This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 25973-55-1
SMILES : Oc(c(cc(c1)C(CC)(C)C)C(CC)(C)C)c1n(nc(c2ccc3)c3)n2
CHEM : Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)-
MOL FOR: C22 H29 N3 O1
MOL WT : 351.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-008 (Modified Grain method)
Subcooled liquid VP: 1.44E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.92E-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): 0.01479
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41798 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzotriazoles
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.52E-013 atm-m3/mole (6.60E-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: 6.035E-009 atm-m3/mole (6.115E-004 Pa-m3/mole)
VP: 1.93E-010 mm Hg (source: MPBPVP)
WS: 0.0148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -10.574 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.824
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3282
Biowin2 (Non-Linear Model) : 0.0108
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0546 (months )
Biowin4 (Primary Survey Model) : 3.0734 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0165
Biowin6 (MITI Non-Linear Model): 0.0096
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7497
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): 1.92E-006 Pa (1.44E-008 mm Hg)
Log Koa (Koawin est ): 17.824
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56
Octanol/air (Koa) model: 1.64E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7601 E-12 cm3/molecule-sec
Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.144 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.512E+005 L/kg (MCI method)
Log Koc: 5.654 (MCI method)
Koc : 1.496E+005 L/kg (Kow method)
Log Koc: 5.175 (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 = 3.779 (BCF = 6006 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1550 days (HL = 14.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.044 (BCF = 1106)
Log BAF Arnot-Gobas method (upper trophic) = 4.970 (BAF = 9.325e+004)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 6.52E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.684E+009 hours (7.015E+007 days)
Half-Life from Model Lake : 1.837E+010 hours (7.653E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.000153 16.3 1000
Water 3.02 1.44e+003 1000
Soil 54.4 2.88e+003 1000
Sediment 42.5 1.3e+004 0
Persistence Time: 4.83e+003 hr