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CAS Number: 169055-79-2
SMILES : CC(C)(C1C(c2c3c(c(cc2O1)O)C(=O)c4c(N3C)c(c(cc4)O)OC)c5c(cc6c(c5O)C(=O
)c7c(N6C)c(c(cc7)OC)OC)OC)O
CHEM :
MOL FOR: C37 H36 N2 O11
MOL WT : 684.71
------------------------------ 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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 879.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 2.92E-024 (Modified Grain method)
Subcooled liquid VP: 1.12E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.49E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02327
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8471e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-030 atm-m3/mole (1.01E-025 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: 8.479E-025 atm-m3/mole (8.591E-020 Pa-m3/mole)
VP: 2.19E-026 mm Hg (source: MPBPVP)
WS: 0.0233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -28.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9024
Biowin2 (Non-Linear Model) : 0.6803
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7231 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5221 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0327
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5505
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): 1.49E-020 Pa (1.12E-022 mm Hg)
Log Koa (Koawin est ): 30.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+014
Octanol/air (Koa) model: 2.08E+018
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 = 244.3685 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.525 Hrs
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 : 1.837E+006 L/kg (MCI method)
Log Koc: 6.264 (MCI method)
Koc : 684.5 L/kg (Kow method)
Log Koc: 2.835 (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 = 0.758 (BCF = 5.734 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3912 days (HL = 4.062e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.572 (BCF = 3.73)
Log BAF Arnot-Gobas method (upper trophic) = 0.572 (BAF = 3.73)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 1E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.532E+027 hours (6.383E+025 days)
Half-Life from Model Lake : 1.671E+028 hours (6.964E+026 days)
Removal In Wastewater Treatment:
Total removal: 3.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.11 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 2.36e-008 1.05 1000
Water 0.71 4.32e+003 1000
Soil 54.2 8.64e+003 1000
Sediment 45 3.89e+004 0
Persistence Time: 1.45e+004 hr