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CAS Number: 197304-01-1
SMILES : CC1(C(Cc2c(O1)ccc(c2)C3=C(C(=O)c4c(cc(cc4O3)O)O)O)O)C
CHEM :
MOL FOR: C20 H18 O7
MOL WT : 370.36
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 586.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 253.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.24E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.32E-014 (Modified Grain method)
Subcooled liquid VP: 9.86E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-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): 109.2
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 445.65 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-015 atm-m3/mole (1.52E-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: 1.446E-018 atm-m3/mole (1.465E-013 Pa-m3/mole)
VP: 3.24E-016 mm Hg (source: MPBPVP)
WS: 109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -13.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2617
Biowin2 (Non-Linear Model) : 0.9910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3877 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5617 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6355
Biowin6 (MITI Non-Linear Model): 0.2854
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1743
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): 1.31E-011 Pa (9.86E-014 mm Hg)
Log Koa (Koawin est ): 16.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E+005
Octanol/air (Koa) model: 6.19E+003
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 = 270.3918 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.481 Min
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
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 : 77.3 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 322 L/kg (Kow method)
Log Koc: 2.508 (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 = 1.184 (BCF = 15.26 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3778 days (HL = 0.0419 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.15)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 1.5E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.512E+011 hours (3.13E+010 days)
Half-Life from Model Lake : 8.195E+012 hours (3.414E+011 days)
Removal In Wastewater Treatment:
Total removal: 7.67 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 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 0.0299 0.697 1000
Water 24.4 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.137 8.1e+003 0
Persistence Time: 977 hr