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CAS Number: 129683-93-8
SMILES : CC(=CCC1=C(Oc2c3C=CC(Oc3cc(c2C1(=O))O)(C)C)c4cc(c(cc4O)O)O)C
CHEM :
MOL FOR: C25 H24 O7
MOL WT : 436.47
------------------------------ 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) = 6.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 627.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-014 (Modified Grain method)
Subcooled liquid VP: 8.62E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02454
log Kow used: 6.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035559 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.50E-022 atm-m3/mole (7.60E-017 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: 3.815E-015 atm-m3/mole (3.865E-010 Pa-m3/mole)
VP: 1.63E-016 mm Hg (source: MPBPVP)
WS: 0.0245 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.38 (KowWin est)
Log Kaw used: -19.513 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0897
Biowin2 (Non-Linear Model) : 0.9408
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1093 (months )
Biowin4 (Primary Survey Model) : 3.3554 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3407
Biowin6 (MITI Non-Linear Model): 0.0359
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0103
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): 1.15E-011 Pa (8.62E-014 mm Hg)
Log Koa (Koawin est ): 25.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E+005
Octanol/air (Koa) model: 1.92E+013
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 = 384.5180 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.028 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 113.349991 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.559 Min
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 : 3.433E+005 L/kg (MCI method)
Log Koc: 5.536 (MCI method)
Koc : 2.685E+005 L/kg (Kow method)
Log Koc: 5.429 (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 = 3.292 (BCF = 1957 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4613 days (HL = 0.03457 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.027 (BCF = 10.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.027 (BAF = 10.65)
log Kow used: 6.38 (estimated)
Volatilization from Water:
Henry LC: 7.5E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.631E+018 hours (6.795E+016 days)
Half-Life from Model Lake : 1.779E+019 hours (7.413E+017 days)
Removal In Wastewater Treatment:
Total removal: 93.24 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.47 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 4.02e-008 0.178 1000
Water 2.68 1.44e+003 1000
Soil 52.2 2.88e+003 1000
Sediment 45.1 1.3e+004 0
Persistence Time: 5.04e+003 hr