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CAS Number: 194284-52-1
SMILES : CC=CC1=CC2=C(c3c(c(c(c(c3C(O2)OC)C(=O))OC)O)O)C(=O)O1
CHEM :
MOL FOR: C18 H16 O8
MOL WT : 360.32
------------------------------ 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) = 0.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 545.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.94E-011 (Modified Grain method)
Subcooled liquid VP: 2.6E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.46E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2890
log Kow used: 0.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6185.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Vinyl/Allyl Ethers
Phenols, Poly
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.69E-020 atm-m3/mole (8.81E-015 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: 2.395E-017 atm-m3/mole (2.427E-012 Pa-m3/mole)
VP: 1.46E-013 mm Hg (source: MPBPVP)
WS: 2.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.31 (KowWin est)
Log Kaw used: -17.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.759
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7036
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6027 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8905 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7320
Biowin6 (MITI Non-Linear Model): 0.4514
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5293
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): 3.47E-009 Pa (2.6E-011 mm Hg)
Log Koa (Koawin est ): 17.759
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 865
Octanol/air (Koa) model: 1.41E+005
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 = 415.9536 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.514 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.764999 E-17 cm3/molecule-sec
Half-Life = 0.073 Days (at 7E11 mol/cm3)
Half-Life = 1.745 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 : 38.6 L/kg (MCI method)
Log Koc: 1.587 (MCI method)
Koc : 10.24 L/kg (Kow method)
Log Koc: 1.010 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3011 days (HL = 0.0005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9324)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9324)
log Kow used: 0.31 (estimated)
Volatilization from Water:
Henry LC: 8.69E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.279E+016 hours (5.329E+014 days)
Half-Life from Model Lake : 1.395E+017 hours (5.813E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.46e-008 0.456 1000
Water 23.5 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.088 8.1e+003 0
Persistence Time: 1.41e+003 hr