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CAS Number: 161068-61-7

SMILES : CC(C)(C1C(c2c3c(c(cc2O1)O)C(=O)c4c(N3C)c(ccc4)O)c5c(cc6c(c5O)C(=O)c7c

(N6)c(c(cc7)OC)OC)OC)O

CHEM :

MOL FOR: C35 H32 N2 O10

MOL WT : 640.65

------------------------------ 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) = 2.52

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 861.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.11E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 1.21E-023 (Modified Grain method)

Subcooled liquid VP: 4.67E-022 mm Hg (25 deg C, Mod-Grain method)

: 6.22E-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): 0.04751

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4065e-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 : 8.26E-031 atm-m3/mole (8.37E-026 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: 1.616E-024 atm-m3/mole (1.638E-019 Pa-m3/mole)

VP: 9.11E-026 mm Hg (source: MPBPVP)

WS: 0.0475 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -28.471 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.991

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7630

Biowin2 (Non-Linear Model) : 0.3655

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 0.9984 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.6882 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0969

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8677

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): 6.23E-020 Pa (4.67E-022 mm Hg)

Log Koa (Koawin est ): 30.991

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.82E+013

Octanol/air (Koa) model: 2.4E+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 = 242.2741 E-12 cm3/molecule-sec

Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.530 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 : 5.745E+005 L/kg (MCI method)

Log Koc: 5.759 (MCI method)

Koc : 701.6 L/kg (Kow method)

Log Koc: 2.846 (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 = 0.744 (BCF = 5.552 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.9453 days (HL = 1.134e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.567 (BCF = 3.69)

Log BAF Arnot-Gobas method (upper trophic) = 0.567 (BAF = 3.69)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 8.26E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.794E+027 hours (7.475E+025 days)

Half-Life from Model Lake : 1.957E+028 hours (8.155E+026 days)

Removal In Wastewater Treatment:

Total removal: 3.15 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 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 5.05e-009 1.06 1000

Water 1.02 4.32e+003 1000

Soil 58.3 8.64e+003 1000

Sediment 40.7 3.89e+004 0

Persistence Time: 1.35e+004 hr

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