This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 169055-77-0
SMILES : CC(C)(C1C(c2c3c(c(cc2O1)O)C(=O)c4c(N3C)c(c(cc4)O)OC)c5c(cc6c(c5O)C(=O
)c7c(N6)c(c(cc7)OC)OC)OC)O
CHEM :
MOL FOR: C36 H34 N2 O11
MOL WT : 670.68
------------------------------ 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) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 884.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-024 (Modified Grain method)
Subcooled liquid VP: 7.53E-023 mm Hg (25 deg C, Mod-Grain method)
: 1E-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): 0.0846
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7068e-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 : 4.89E-032 atm-m3/mole (4.95E-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: 1.533E-025 atm-m3/mole (1.554E-020 Pa-m3/mole)
VP: 1.47E-026 mm Hg (source: MPBPVP)
WS: 0.0846 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -29.699 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8806
Biowin2 (Non-Linear Model) : 0.7808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8739 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7220 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0011
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6739
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): 1E-020 Pa (7.53E-023 mm Hg)
Log Koa (Koawin est ): 31.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.99E+014
Octanol/air (Koa) model: 1.2E+019
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 = 243.1037 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.528 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 : 1.794E+006 L/kg (MCI method)
Log Koc: 6.254 (MCI method)
Koc : 357.2 L/kg (Kow method)
Log Koc: 2.553 (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 = 0.397 (BCF = 2.497 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.2746 days (HL = 5.314e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.339 (BCF = 2.185)
Log BAF Arnot-Gobas method (upper trophic) = 0.339 (BAF = 2.185)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 4.89E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.101E+028 hours (1.292E+027 days)
Half-Life from Model Lake : 3.383E+029 hours (1.409E+028 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.14 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 1.72e-009 1.06 1000
Water 0.714 4.32e+003 1000
Soil 54.3 8.64e+003 1000
Sediment 45 3.89e+004 0
Persistence Time: 1.45e+004 hr