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CAS Number: 113558-15-9
SMILES : CC1C(C(C(C(O1)OC2=C(Oc3c(C2(=O))c(cc(c3CC=C(C)C)O)O)c4ccc(cc4)OC)O)O)
O
CHEM :
MOL FOR: C27 H30 O10
MOL WT : 514.53
------------------------------ 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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 717.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.56E-020 (Modified Grain method)
Subcooled liquid VP: 7.45E-019 mm Hg (25 deg C, Mod-Grain method)
: 9.94E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.181
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20039 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-023 atm-m3/mole (3.41E-018 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: 2.390E-022 atm-m3/mole (2.422E-017 Pa-m3/mole)
VP: 4.17E-022 mm Hg (source: MPBPVP)
WS: 1.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -20.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8410
Biowin2 (Non-Linear Model) : 0.2034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4239 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6171 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3599
Biowin6 (MITI Non-Linear Model): 0.0058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0520
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): 9.93E-017 Pa (7.45E-019 mm Hg)
Log Koa (Koawin est ): 24.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E+010
Octanol/air (Koa) model: 1.21E+012
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 = 393.9600 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.548 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 95.500000 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.280 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 : 475.5 L/kg (MCI method)
Log Koc: 2.677 (MCI method)
Koc : 479.3 L/kg (Kow method)
Log Koc: 2.681 (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 = 1.608 (BCF = 40.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2176 days (HL = 0.06059 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.407 (BCF = 25.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.407 (BAF = 25.52)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 3.37E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.941E+019 hours (1.642E+018 days)
Half-Life from Model Lake : 4.299E+020 hours (1.791E+019 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 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 0.000704 0.2 1000
Water 13.1 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.345 8.1e+003 0
Persistence Time: 1.69e+003 hr