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CAS Number: 537-41-7
SMILES : Oc1cc(cc(O)c1CC=C(C)CCC=C(C)C)C=Cc2ccc(O)cc2O
CHEM :
MOL FOR: C24 H28 O4
MOL WT : 380.49
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 553.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.59E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01E-011 (Modified Grain method)
Subcooled liquid VP: 1.5E-011 mm Hg (25 deg C, Mod-Grain method)
: 2E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.009825
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.017053 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-019 atm-m3/mole (2.24E-014 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: 3.868E-012 atm-m3/mole (3.919E-007 Pa-m3/mole)
VP: 7.59E-014 mm Hg (source: MPBPVP)
WS: 0.00983 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -17.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0843
Biowin2 (Non-Linear Model) : 0.8602
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5090 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3890 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0527
Biowin6 (MITI Non-Linear Model): 0.0067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0792
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): 2E-009 Pa (1.5E-011 mm Hg)
Log Koa (Koawin est ): 24.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E+003
Octanol/air (Koa) model: 4.83E+011
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 = 434.3997 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 441.9996 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 17.728 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 17.423 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 98.599998 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 111.199997 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.737 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 14.840 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 1.331E+007 L/kg (MCI method)
Log Koc: 7.124 (MCI method)
Koc : 4.006E+005 L/kg (Kow method)
Log Koc: 5.603 (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 = 4.000 (BCF = 1e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6775 days (HL = 0.2101 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.288 (BCF = 19.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.300 (BAF = 19.96)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 2.21E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.168E+015 hours (2.153E+014 days)
Half-Life from Model Lake : 5.637E+016 hours (2.349E+015 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 6.9e-008 0.189 1000
Water 1.6 900 1000
Soil 40.2 1.8e+003 1000
Sediment 58.2 8.1e+003 0
Persistence Time: 4.09e+003 hr