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CAS Number: 29043-07-0
SMILES : COc1cc(cc(c1OC)OC)C2=CC(=O)c3c(O2)cc(c(c3OC)OC)OC
CHEM :
MOL FOR: C21 H22 O8
MOL WT : 402.40
------------------------------ 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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26E-008 (Modified Grain method)
Subcooled liquid VP: 2.48E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.3E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.44
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.064869 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-015 atm-m3/mole (1.57E-010 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: 6.346E-012 atm-m3/mole (6.431E-007 Pa-m3/mole)
VP: 2.45E-010 mm Hg (source: MPBPVP)
WS: 20.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -13.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.728
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4862
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8806 (months )
Biowin4 (Primary Survey Model) : 3.7848 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0326
Biowin6 (MITI Non-Linear Model): 0.8185
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8531
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): 3.31E-006 Pa (2.48E-008 mm Hg)
Log Koa (Koawin est ): 15.728
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.907
Octanol/air (Koa) model: 1.31E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 235.3926 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.545 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.633E+005 L/kg (MCI method)
Log Koc: 5.421 (MCI method)
Koc : 428.5 L/kg (Kow method)
Log Koc: 2.632 (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 = 0.751 (BCF = 5.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4465 days (HL = 0.3577 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.457 (BCF = 28.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.457 (BAF = 28.61)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 1.55E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.577E+011 hours (3.157E+010 days)
Half-Life from Model Lake : 8.266E+012 hours (3.444E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.18 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 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 2.21e-007 0.77 1000
Water 2.88 1.44e+003 1000
Soil 53.5 2.88e+003 1000
Sediment 43.6 1.3e+004 0
Persistence Time: 4.91e+003 hr