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CAS Number: 99877-69-7
SMILES : CC(=O)OCC1(COc2cc(cc(c2C1(=O))O)O)c3cc(c(cc3)OC)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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 538.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.34E-011 (Modified Grain method)
Subcooled liquid VP: 4.09E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.46E-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): 140.4
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 743.93 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 : 5.48E-021 atm-m3/mole (5.55E-016 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: 8.806E-016 atm-m3/mole (8.923E-011 Pa-m3/mole)
VP: 2.51E-013 mm Hg (source: MPBPVP)
WS: 140 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -18.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1777
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3304 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6343 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8217
Biowin6 (MITI Non-Linear Model): 0.6928
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1497
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): 5.45E-009 Pa (4.09E-011 mm Hg)
Log Koa (Koawin est ): 21.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 550
Octanol/air (Koa) model: 2.95E+008
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 = 229.3398 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1541 L/kg (MCI method)
Log Koc: 3.188 (MCI method)
Koc : 1027 L/kg (Kow method)
Log Koc: 3.012 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec
Kb Half-Life at pH 8: 200.716 days
Kb Half-Life at pH 7: 5.495 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.686 (BCF = 4.857 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9610 days (HL = 0.001094 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.518)
Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.518)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 5.48E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.067E+017 hours (8.613E+015 days)
Half-Life from Model Lake : 2.255E+018 hours (9.396E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 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 1.34e-009 1.12 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.995 8.1e+003 0
Persistence Time: 1.85e+003 hr