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CAS Number: 2680-81-1
SMILES : Oc1ccc(cc1OC)C3Oc2c(OC)cc(cc2C3C)C=CC
CHEM :
MOL FOR: C20 H22 O4
MOL WT : 326.40
------------------------------ 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) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.92E-007 (Modified Grain method)
Subcooled liquid VP: 1.58E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.1E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2551
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.30503 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.86E-012 atm-m3/mole (4.93E-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: 6.212E-009 atm-m3/mole (6.295E-004 Pa-m3/mole)
VP: 3.69E-009 mm Hg (source: MPBPVP)
WS: 0.255 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -9.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1584
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2850 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5793 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4266
Biowin6 (MITI Non-Linear Model): 0.2350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4601
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): 2.11E-005 Pa (1.58E-007 mm Hg)
Log Koa (Koawin est ): 15.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.142
Octanol/air (Koa) model: 247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.837
Mackay model : 0.919
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.9571 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 153.5571 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.878 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.525E+005 L/kg (MCI method)
Log Koc: 5.183 (MCI method)
Koc : 1.366E+004 L/kg (Kow method)
Log Koc: 4.135 (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 = 3.164 (BCF = 1460 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0215 days (HL = 0.9516 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.579 (BCF = 379.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.583 (BAF = 383)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 4.86E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.176E+008 hours (9.069E+006 days)
Half-Life from Model Lake : 2.374E+009 hours (9.893E+007 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.45 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 0.000183 1.22 1000
Water 5.07 900 1000
Soil 57.7 1.8e+003 1000
Sediment 37.3 8.1e+003 0
Persistence Time: 2.84e+003 hr