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CAS Number: 4670-05-7
SMILES : C1C(=CC(=O)C(c2c1c(cc(c2O)O)C3C(Cc4c(cc(cc4O3)O)O)O)O)C5C(Cc6c(cc(cc6
O5)O)O)O
CHEM :
MOL FOR: C29 H26 O12
MOL WT : 566.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 876.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27E-026 (Modified Grain method)
Subcooled liquid VP: 1.64E-024 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-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): 44.99
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.3786 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Benzyl Alcohols
Benzyl Ketones
a-,b-Ketone alcohol
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-039 atm-m3/mole (4.39E-034 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: 5.302E-030 atm-m3/mole (5.372E-025 Pa-m3/mole)
VP: 3.2E-028 mm Hg (source: MPBPVP)
WS: 45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -36.752 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.332
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.0835
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5833 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3017
Biowin6 (MITI Non-Linear Model): 0.0177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9513
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): 2.19E-022 Pa (1.64E-024 mm Hg)
Log Koa (Koawin est ): 38.332
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E+016
Octanol/air (Koa) model: 5.27E+025
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 = 337.4510 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.821 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 1.051E+005 L/kg (MCI method)
Log Koc: 5.022 (MCI method)
Koc : 192.6 L/kg (Kow method)
Log Koc: 2.285 (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 = 0.711 (BCF = 5.145 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.5665 days (HL = 2.713e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.198 (BCF = 1.577)
Log BAF Arnot-Gobas method (upper trophic) = 0.198 (BAF = 1.577)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 4.33E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.218E+035 hours (1.341E+034 days)
Half-Life from Model Lake : 3.511E+036 hours (1.463E+035 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 3.84e-014 0.632 1000
Water 5.92 900 1000
Soil 62.1 1.8e+003 1000
Sediment 32 8.1e+003 0
Persistence Time: 2.65e+003 hr