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CAS Number: 20196-92-3
SMILES : c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC(=O)C=Cc5cc
(c(cc5)O)O
CHEM :
MOL FOR: C30 H26 O13
MOL WT : 594.53
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 863.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.42E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-025 (Modified Grain method)
Subcooled liquid VP: 4.83E-024 mm Hg (25 deg C, Mod-Grain method)
: 6.44E-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): 14.77
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13451 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.11E-033 atm-m3/mole (3.15E-028 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: 4.989E-029 atm-m3/mole (5.055E-024 Pa-m3/mole)
VP: 9.42E-028 mm Hg (source: MPBPVP)
WS: 14.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -30.896 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.836
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5443
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6872 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9781 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8382
Biowin6 (MITI Non-Linear Model): 0.0840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6318
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): 6.44E-022 Pa (4.83E-024 mm Hg)
Log Koa (Koawin est ): 32.836
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E+015
Octanol/air (Koa) model: 1.68E+020
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 = 312.6108 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 315.2708 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.635 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.427 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 142.878 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 5270 L/kg (MCI method)
Log Koc: 3.722 (MCI method)
Koc : 67.15 L/kg (Kow method)
Log Koc: 1.827 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.940E-001 L/mol-sec
Kb Half-Life at pH 8: 41.341 days
Kb Half-Life at pH 7: 1.132 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.103 (BCF = 1.268 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2384 days (HL = 0.0005775 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.320 (BCF = 2.088)
Log BAF Arnot-Gobas method (upper trophic) = 0.320 (BAF = 2.088)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 3.11E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.59E+029 hours (1.913E+028 days)
Half-Life from Model Lake : 5.008E+030 hours (2.086E+029 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 1.3e-008 0.611 1000
Water 10.8 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.29 8.1e+003 0
Persistence Time: 1.9e+003 hr