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CAS Number: 6817-41-0
SMILES : CN1CCc2cc(c(cc2C1Cc3ccc(cc3)OC)Oc4c(ccc(c4)CC5c6cc(c(cc6CCN5C)OC)O)O)
OC
CHEM :
MOL FOR: C37 H42 N2 O6
MOL WT : 610.76
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 740.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-018 (Modified Grain method)
Subcooled liquid VP: 2.73E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.63E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01748
log Kow used: 6.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0053056 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-025 atm-m3/mole (2.18E-020 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: 5.103E-019 atm-m3/mole (5.171E-014 Pa-m3/mole)
VP: 1.11E-020 mm Hg (source: MPBPVP)
WS: 0.0175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.42 (KowWin est)
Log Kaw used: -23.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.476
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0242
Biowin2 (Non-Linear Model) : 0.9530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9208 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5043 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4755
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5487
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): 3.64E-015 Pa (2.73E-017 mm Hg)
Log Koa (Koawin est ): 29.476
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E+008
Octanol/air (Koa) model: 7.35E+016
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 = 407.6451 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.892 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 1.32E+009 L/kg (MCI method)
Log Koc: 9.121 (MCI method)
Koc : 6.18E+004 L/kg (Kow method)
Log Koc: 4.791 (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 = 3.902 (BCF = 7975 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8469 days (HL = 0.01423 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.928 (BCF = 8.482)
Log BAF Arnot-Gobas method (upper trophic) = 0.929 (BAF = 8.482)
log Kow used: 6.42 (estimated)
Volatilization from Water:
Henry LC: 2.15E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.73E+021 hours (2.804E+020 days)
Half-Life from Model Lake : 7.342E+022 hours (3.059E+021 days)
Removal In Wastewater Treatment:
Total removal: 93.31 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.54 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 1.69e-008 0.63 1000
Water 0.548 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr