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CAS Number: 1793064-68-2
SMILES : Cc1cc(c2C(CC(=O)Oc2c1)c3cc(c(cc3)O)OC)O
CHEM :
MOL FOR: C17 H16 O5
MOL WT : 300.31
------------------------------ 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) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 482.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.23E-009 (Modified Grain method)
Subcooled liquid VP: 1.91E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.55E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2447
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 145.66 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 : 1.80E-015 atm-m3/mole (1.82E-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: 3.908E-015 atm-m3/mole (3.960E-010 Pa-m3/mole)
VP: 2.42E-011 mm Hg (source: MPBPVP)
WS: 2.45E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -13.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2516
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5807 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5791
Biowin6 (MITI Non-Linear Model): 0.5070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2175
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): 2.55E-007 Pa (1.91E-009 mm Hg)
Log Koa (Koawin est ): 14.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11.8
Octanol/air (Koa) model: 105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.0891 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7928 L/kg (MCI method)
Log Koc: 3.899 (MCI method)
Koc : 119.9 L/kg (Kow method)
Log Koc: 2.079 (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 = 0.655 (BCF = 4.518 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5010 days (HL = 0.003155 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.170 (BCF = 1.479)
Log BAF Arnot-Gobas method (upper trophic) = 0.170 (BAF = 1.479)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 1.8E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.637E+011 hours (2.349E+010 days)
Half-Life from Model Lake : 6.149E+012 hours (2.562E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 7.96e-006 1.75 1000
Water 10.5 900 1000
Soil 84.7 1.8e+003 1000
Sediment 4.82 8.1e+003 0
Persistence Time: 1.94e+003 hr