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CAS Number: 10097-84-4
SMILES : O(c1c4c(ccc1OC)CC3c2c(cc(OC)c(OC)c2)CCN3C4)C
CHEM :
MOL FOR: C21 H25 N1 O4
MOL WT : 355.44
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-006 (Modified Grain method)
Subcooled liquid VP: 6.87E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.15E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 85.84
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57037 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.90E-013 atm-m3/mole (6.99E-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: 7.682E-011 atm-m3/mole (7.784E-006 Pa-m3/mole)
VP: 1.41E-008 mm Hg (source: MPBPVP)
WS: 85.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -10.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.870
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0101
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7767 (months )
Biowin4 (Primary Survey Model) : 3.2183 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2282
Biowin6 (MITI Non-Linear Model): 0.0691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5646
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): 9.16E-005 Pa (6.87E-007 mm Hg)
Log Koa (Koawin est ): 13.870
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0328
Octanol/air (Koa) model: 18.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.542
Mackay model : 0.724
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 165.1110 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.777 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.633 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.662E+005 L/kg (MCI method)
Log Koc: 5.221 (MCI method)
Koc : 642.6 L/kg (Kow method)
Log Koc: 2.808 (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 = 1.856 (BCF = 71.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8366 days (HL = 0.01457 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.683)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.683)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 6.9E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.6E+009 hours (6.666E+007 days)
Half-Life from Model Lake : 1.745E+010 hours (7.272E+008 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 5.44e-006 1.55 1000
Water 3.59 1.44e+003 1000
Soil 58.2 2.88e+003 1000
Sediment 38.2 1.3e+004 0
Persistence Time: 4.52e+003 hr