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CAS Number: 33783-80-1
SMILES : CC(=C)C(COc1c2C=CC(=O)Oc2cc3c1cco3)O
CHEM :
MOL FOR: C16 H14 O5
MOL WT : 286.29
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.9E-008 (Modified Grain method)
Subcooled liquid VP: 7.17E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.56E-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): 359.9
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 145.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E-012 atm-m3/mole (4.05E-007 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: 2.271E-013 atm-m3/mole (2.301E-008 Pa-m3/mole)
VP: 2.17E-010 mm Hg (source: MPBPVP)
WS: 360 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -9.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.276
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0761
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8086 (weeks )
Biowin4 (Primary Survey Model) : 3.8702 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6091
Biowin6 (MITI Non-Linear Model): 0.4644
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5189
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.56E-007 Pa (7.17E-009 mm Hg)
Log Koa (Koawin est ): 12.276
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14
Octanol/air (Koa) model: 0.463
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 0.974
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.5867 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.744 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.974 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 354.3 L/kg (MCI method)
Log Koc: 2.549 (MCI method)
Koc : 76.08 L/kg (Kow method)
Log Koc: 1.881 (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 = 1.051 (BCF = 11.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4135 days (HL = 0.03859 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.996 (BCF = 9.905)
Log BAF Arnot-Gobas method (upper trophic) = 0.996 (BAF = 9.905)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 4E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.477E+008 hours (1.032E+007 days)
Half-Life from Model Lake : 2.702E+009 hours (1.126E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 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 0.00959 1.26 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.262 3.24e+003 0
Persistence Time: 735 hr