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CAS Number: 173429-81-7
SMILES : CC1(C=Cc2c(O1)c(c(c3c2N(c4c(C3(=O))ccc(c4OC)O)C)O)C5C(Oc6cc(c7c(c56)N
(c8c(C7(=O))ccc(c8OC)O)C)O)C(C)(C)O)C
CHEM :
MOL FOR: C40 H38 N2 O11
MOL WT : 722.75
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 938.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-026 (Modified Grain method)
Subcooled liquid VP: 1.17E-024 mm Hg (25 deg C, Mod-Grain method)
: 1.57E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002082
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2275e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.29E-034 atm-m3/mole (8.40E-029 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: 1.046E-025 atm-m3/mole (1.060E-020 Pa-m3/mole)
VP: 2.29E-028 mm Hg (source: MPBPVP)
WS: 0.00208 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -31.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6843
Biowin2 (Non-Linear Model) : 0.0548
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.5414 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2764 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1397
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0336
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): 1.56E-022 Pa (1.17E-024 mm Hg)
Log Koa (Koawin est ): 34.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E+016
Octanol/air (Koa) model: 2.14E+022
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 = 300.2013 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.653 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 6.362E+006 L/kg (MCI method)
Log Koc: 6.804 (MCI method)
Koc : 3286 L/kg (Kow method)
Log Koc: 3.517 (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 = 1.373 (BCF = 23.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.3255 days (HL = 4.726e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.815 (BCF = 6.526)
Log BAF Arnot-Gobas method (upper trophic) = 0.815 (BAF = 6.526)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 8.29E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.899E+030 hours (7.911E+028 days)
Half-Life from Model Lake : 2.071E+031 hours (8.63E+029 days)
Removal In Wastewater Treatment:
Total removal: 12.37 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.19 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 1.82e-009 0.803 1000
Water 0.596 4.32e+003 1000
Soil 52.7 8.64e+003 1000
Sediment 46.7 3.89e+004 0
Persistence Time: 1.5e+004 hr