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: 134-64-5
SMILES : S(=O)(=O)(ON4(C)C(CCCC4CC(=O)c5ccccc5)CC(O)c6ccccc6)ON1(C)C(CCCC1CC(=
O)c2ccccc2)CC(O)c3ccccc3
CHEM : Ethanone, 2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-ph
enyl-, [2R-[2,6(S*)]]-, sulfate (2:1) (salt)
MOL FOR: C44 H54 N2 O8 S1
MOL WT : 770.99
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1211.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-039 (Modified Grain method)
VP (Pa, 25 deg C) : 4.41E-037 (Modified Grain method)
Subcooled liquid VP: 1.7E-035 mm Hg (25 deg C, Mod-Grain method)
: 2.26E-033 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03454
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7099e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.69E-033 atm-m3/mole (4.75E-028 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: 2.937E-029 atm-m3/mole (2.976E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.0345 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -30.717 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2240
Biowin2 (Non-Linear Model) : 0.6426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8584 (months )
Biowin4 (Primary Survey Model) : 2.9694 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5216
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7070
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): 2.27E-033 Pa (1.7E-035 mm Hg)
Log Koa (Koawin est ): 33.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+027
Octanol/air (Koa) model: 1.17E+021
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 = 273.0339 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.206 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 7.615E+006 L/kg (MCI method)
Log Koc: 6.882 (MCI method)
Koc : 145 L/kg (Kow method)
Log Koc: 2.161 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5933 days (HL = 0.02551 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.993 (BCF = 9.845)
Log BAF Arnot-Gobas method (upper trophic) = 0.993 (BAF = 9.845)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 4.69E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.466E+029 hours (1.444E+028 days)
Half-Life from Model Lake : 3.781E+030 hours (1.576E+029 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 0.00907 0.94 1000
Water 1.39 1.44e+003 1000
Soil 30.3 2.88e+003 1000
Sediment 68.3 1.3e+004 0
Persistence Time: 4.73e+003 hr