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CAS Number: 99353-00-1
SMILES : COC(=O)C(Cc1cc(c(cc1)O)O)OC(=O)C=Cc2cc(c(cc2)O)O
CHEM :
MOL FOR: C19 H18 O8
MOL WT : 374.35
------------------------------ 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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.91E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-010 (Modified Grain method)
Subcooled liquid VP: 1.19E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 268.4
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 168.57 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.77E-025 atm-m3/mole (8.88E-020 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: 1.635E-015 atm-m3/mole (1.657E-010 Pa-m3/mole)
VP: 8.91E-013 mm Hg (source: MPBPVP)
WS: 268 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -22.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4356
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8030 (weeks )
Biowin4 (Primary Survey Model) : 3.8558 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4986
Biowin6 (MITI Non-Linear Model): 0.2968
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4158
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): 1.59E-008 Pa (1.19E-010 mm Hg)
Log Koa (Koawin est ): 24.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 189
Octanol/air (Koa) model: 8.61E+011
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 = 101.4316 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.0916 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.233 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (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 : 1.947E+004 L/kg (MCI method)
Log Koc: 4.289 (MCI method)
Koc : 419.6 L/kg (Kow method)
Log Koc: 2.623 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.352E-001 L/mol-sec
Kb Half-Life at pH 8: 59.350 days
Kb Half-Life at pH 7: 1.625 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.054 (BCF = 11.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.4270 days (HL = 3.741e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.446 (BCF = 2.792)
Log BAF Arnot-Gobas method (upper trophic) = 0.446 (BAF = 2.792)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 8.77E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.292E+021 hours (5.382E+019 days)
Half-Life from Model Lake : 1.409E+022 hours (5.871E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.35 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.25 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 1.56e-013 2.31 1000
Water 14.2 360 1000
Soil 77.8 720 1000
Sediment 8.04 3.24e+003 0
Persistence Time: 846 hr