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CAS Number: 64855-00-1
SMILES : COc1cc(cc(c1O)C(CO)C(c2cc(c(cc2)O)OC)O)CC3COC(=O)C3Cc4cc(c(cc4)O)OC
CHEM :
MOL FOR: C30 H34 O10
MOL WT : 554.60
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 773.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.91E-021 (Modified Grain method)
Subcooled liquid VP: 5.53E-020 mm Hg (25 deg C, Mod-Grain method)
: 7.38E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.48
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.7635 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.77E-029 atm-m3/mole (5.85E-024 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: 2.999E-024 atm-m3/mole (3.038E-019 Pa-m3/mole)
VP: 1.43E-023 mm Hg (source: MPBPVP)
WS: 3.48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -26.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8823
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2040 (months )
Biowin4 (Primary Survey Model) : 3.6803 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5367
Biowin6 (MITI Non-Linear Model): 0.1307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7405
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): 7.37E-018 Pa (5.53E-020 mm Hg)
Log Koa (Koawin est ): 28.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.07E+011
Octanol/air (Koa) model: 2.07E+016
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 = 184.0440 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.697 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 : 1.062E+005 L/kg (MCI method)
Log Koc: 5.026 (MCI method)
Koc : 83.41 L/kg (Kow method)
Log Koc: 1.921 (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 = 0.926 (BCF = 8.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.0995 days (HL = 7.953e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.509 (BCF = 3.23)
Log BAF Arnot-Gobas method (upper trophic) = 0.509 (BAF = 3.23)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 5.77E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.39E+025 hours (9.957E+023 days)
Half-Life from Model Lake : 2.607E+026 hours (1.086E+025 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 9.09e-009 1.39 1000
Water 4.39 1.44e+003 1000
Soil 63.5 2.88e+003 1000
Sediment 32.1 1.3e+004 0
Persistence Time: 4.14e+003 hr