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CAS Number: 72393-03-4
SMILES : Cc0cc(c2c3c0c4c5c(c(cc4C)O)C(=O)c6c(c(c(c7c6c5c3c8c7c(c(c(c8C2(=O))O)
C9CCCCN9)O)O)C1CCCCN1)O)O
CHEM :
MOL FOR: C40 H34 N2 O8
MOL WT : 670.72
------------------------------ 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) = 10.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1055.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-031 (Modified Grain method)
VP (Pa, 25 deg C) : 4.92E-029 (Modified Grain method)
Subcooled liquid VP: 1.89E-027 mm Hg (25 deg C, Mod-Grain method)
: 2.52E-025 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2e-007
log Kow used: 10.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5311e-006 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 : 3.28E-032 atm-m3/mole (3.33E-027 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: 4.413E-024 atm-m3/mole (4.471E-019 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.44 (KowWin est)
Log Kaw used: -29.873 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.313
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8965
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1101 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3210 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3582
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9371
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): 2.52E-025 Pa (1.89E-027 mm Hg)
Log Koa (Koawin est ): 40.313
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.19E+019
Octanol/air (Koa) model: 5.05E+027
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 = 401.3417 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.188 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 : 2.773E+009 L/kg (MCI method)
Log Koc: 9.443 (MCI method)
Koc : 1.011E+008 L/kg (Kow method)
Log Koc: 8.005 (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 = 1.853 (BCF = 71.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3908 days (HL = 4.067e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.895)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
log Kow used: 10.44 (estimated)
Volatilization from Water:
Henry LC: 3.28E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.623E+028 hours (1.926E+027 days)
Half-Life from Model Lake : 5.043E+029 hours (2.101E+028 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 4.51e-005 0.64 1000
Water 0.7 4.32e+003 1000
Soil 53.9 8.64e+003 1000
Sediment 45.4 3.89e+004 0
Persistence Time: 1.45e+004 hr