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CAS Number: 147838-41-3
SMILES : CC1(C(=CC(=O)O1)C2=Cc3c(cc(cc3)O)OC2)O
CHEM :
MOL FOR: C14 H12 O5
MOL WT : 260.25
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.34E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.45E-008 (Modified Grain method)
Subcooled liquid VP: 1.44E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.92E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2392
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19458 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-016 atm-m3/mole (4.29E-011 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: 4.781E-014 atm-m3/mole (4.845E-009 Pa-m3/mole)
VP: 3.34E-010 mm Hg (source: MPBPVP)
WS: 2.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -13.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.132
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8616
Biowin2 (Non-Linear Model) : 0.9920
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5504 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6646 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6659
Biowin6 (MITI Non-Linear Model): 0.5847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2995
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): 1.92E-006 Pa (1.44E-008 mm Hg)
Log Koa (Koawin est ): 16.132
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56
Octanol/air (Koa) model: 3.33E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 297.4942 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.887 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.120 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 75.36 L/kg (MCI method)
Log Koc: 1.877 (MCI method)
Koc : 95.88 L/kg (Kow method)
Log Koc: 1.982 (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 = 1.234 (BCF = 17.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6677 days (HL = 0.02149 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.781 (BCF = 6.046)
Log BAF Arnot-Gobas method (upper trophic) = 0.781 (BAF = 6.046)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 4.23E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.233E+012 hours (9.304E+010 days)
Half-Life from Model Lake : 2.436E+013 hours (1.015E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 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 2.86e-007 0.289 1000
Water 18.8 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 1.55e+003 hr