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CAS Number: 5307-59-5
SMILES : CC1(C=Cc2c(O1)cc3c(c2OC)C(=C(C(=O)O3)c4ccc(cc4)OC)O)C
CHEM :
MOL FOR: C22 H20 O6
MOL WT : 380.40
------------------------------ 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) = 4.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.57E-012 (Modified Grain method)
Subcooled liquid VP: 5.1E-012 mm Hg (25 deg C, Mod-Grain method)
: 6.8E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.015
log Kow used: 4.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016568 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.79E-015 atm-m3/mole (8.91E-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: 1.322E-014 atm-m3/mole (1.339E-009 Pa-m3/mole)
VP: 2.68E-014 mm Hg (source: MPBPVP)
WS: 1.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (KowWin est)
Log Kaw used: -12.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1112
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2722 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7352 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7937
Biowin6 (MITI Non-Linear Model): 0.5242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3980
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): 6.8E-010 Pa (5.1E-012 mm Hg)
Log Koa (Koawin est ): 16.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.41E+003
Octanol/air (Koa) model: 1.13E+004
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 = 297.6512 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.873 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.007 Hrs
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 : 3817 L/kg (MCI method)
Log Koc: 3.582 (MCI method)
Koc : 783.6 L/kg (Kow method)
Log Koc: 2.894 (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 = 2.449 (BCF = 281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3934 days (HL = 0.4042 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.194 (BCF = 156.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.194 (BAF = 156.3)
log Kow used: 4.22 (estimated)
Volatilization from Water:
Henry LC: 8.79E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.299E+011 hours (5.413E+009 days)
Half-Life from Model Lake : 1.417E+012 hours (5.905E+010 days)
Removal In Wastewater Treatment:
Total removal: 40.99 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 40.58 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 0.00923 0.465 1000
Water 13.8 900 1000
Soil 83.2 1.8e+003 1000
Sediment 3.03 8.1e+003 0
Persistence Time: 1.42e+003 hr