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CAS Number: 5140-40-9
SMILES : CN1CCc2cc(c(cc2C3C1c4c(C(O3)OC)c5c(cc4)OCO5)OC)OC
CHEM :
MOL FOR: C22 H25 N1 O6
MOL WT : 399.45
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.93E-008 (Modified Grain method)
Subcooled liquid VP: 5.65E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.53E-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): 400.9
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3762 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-016 atm-m3/mole (1.59E-011 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: 8.771E-013 atm-m3/mole (8.887E-008 Pa-m3/mole)
VP: 6.69E-010 mm Hg (source: MPBPVP)
WS: 401 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -14.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2397
Biowin2 (Non-Linear Model) : 0.1020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7370 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2039 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2118
Biowin6 (MITI Non-Linear Model): 0.0441
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0038
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): 7.53E-006 Pa (5.65E-008 mm Hg)
Log Koa (Koawin est ): 16.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.398
Octanol/air (Koa) model: 6.35E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.935
Mackay model : 0.97
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 236.3488 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.952 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.736E+004 L/kg (MCI method)
Log Koc: 4.240 (MCI method)
Koc : 104.3 L/kg (Kow method)
Log Koc: 2.018 (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 = 1.131 (BCF = 13.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2360 days (HL = 0.0005808 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.485 (BCF = 3.056)
Log BAF Arnot-Gobas method (upper trophic) = 0.485 (BAF = 3.056)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 1.57E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.453E+012 hours (3.106E+011 days)
Half-Life from Model Lake : 8.131E+013 hours (3.388E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.51 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.41 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 5.49e-009 1.09 1000
Water 3.43 4.32e+003 1000
Soil 89.5 8.64e+003 1000
Sediment 7.1 3.89e+004 0
Persistence Time: 8.75e+003 hr