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CAS Number: 571-67-5
SMILES : Cc1cc(c(c2c1C(=O)Oc3c(O2)c4c(c(c3C)O)C(=O)OC4O)C(=O))O
CHEM :
MOL FOR: C18 H12 O9
MOL WT : 372.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 638.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 277.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-015 (Modified Grain method)
Subcooled liquid VP: 8.6E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.089
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3324 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Benzyl Alcohols
Salicylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-018 atm-m3/mole (5.81E-013 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: 8.539E-019 atm-m3/mole (8.652E-014 Pa-m3/mole)
VP: 1.41E-017 mm Hg (source: MPBPVP)
WS: 8.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -15.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.830
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8349
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7441 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1141 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2696
Biowin6 (MITI Non-Linear Model): 0.9762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9687
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): 1.15E-012 Pa (8.6E-015 mm Hg)
Log Koa (Koawin est ): 18.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E+006
Octanol/air (Koa) model: 1.66E+006
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 = 181.5568 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.707 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 : 34.66 L/kg (MCI method)
Log Koc: 1.540 (MCI method)
Koc : 180.7 L/kg (Kow method)
Log Koc: 2.257 (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 = 1.775 (BCF = 59.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8964 days (HL = 1.27e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.289)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.289)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 5.73E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.972E+014 hours (8.215E+012 days)
Half-Life from Model Lake : 2.151E+015 hours (8.961E+013 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 0.00995 1.41 1000
Water 25.3 900 1000
Soil 74.6 1.8e+003 1000
Sediment 0.0899 8.1e+003 0
Persistence Time: 1.27e+003 hr