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CAS Number: 475-81-0
SMILES : CN1CCc2cc(c(c3c2C1Cc4cc(c(cc43)OC)OC)OC)OC
CHEM :
MOL FOR: C21 H25 N1 O4
MOL WT : 355.44
------------------------------ 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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.68E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.57E-007 (Modified Grain method)
Subcooled liquid VP: 3.26E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.35E-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): 11.69
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.36444 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-013 atm-m3/mole (5.11E-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: 2.272E-010 atm-m3/mole (2.303E-005 Pa-m3/mole)
VP: 5.68E-009 mm Hg (source: MPBPVP)
WS: 11.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -10.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.716
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) : 0.2761
Biowin6 (MITI Non-Linear Model): 0.0706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5414
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): 4.35E-005 Pa (3.26E-007 mm Hg)
Log Koa (Koawin est ): 13.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.069
Octanol/air (Koa) model: 12.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.714
Mackay model : 0.847
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.7533 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.531 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.78 (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 : 1.524E+005 L/kg (MCI method)
Log Koc: 5.183 (MCI method)
Koc : 444.2 L/kg (Kow method)
Log Koc: 2.648 (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 = 1.668 (BCF = 46.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2569 days (HL = 0.005534 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.784 (BCF = 6.076)
Log BAF Arnot-Gobas method (upper trophic) = 0.784 (BAF = 6.076)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 5.04E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.19E+009 hours (9.125E+007 days)
Half-Life from Model Lake : 2.389E+010 hours (9.955E+008 days)
Removal In Wastewater Treatment:
Total removal: 5.95 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 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 6.94e-006 1.06 1000
Water 3.74 1.44e+003 1000
Soil 59.2 2.88e+003 1000
Sediment 37.1 1.3e+004 0
Persistence Time: 4.44e+003 hr