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CAS Number: 61517-87-1
SMILES : CC(=CCc1c(cc(cc1O)C=Cc2ccc(cc2)O)O)C
CHEM :
MOL FOR: C19 H20 O3
MOL WT : 296.37
------------------------------ 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) = 5.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85E-008 (Modified Grain method)
Subcooled liquid VP: 8.29E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-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): 1.116
log Kow used: 5.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8307 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.96E-016 atm-m3/mole (5.03E-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: 4.857E-011 atm-m3/mole (4.921E-006 Pa-m3/mole)
VP: 1.39E-010 mm Hg (source: MPBPVP)
WS: 1.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.44 (KowWin est)
Log Kaw used: -13.693 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.133
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0086
Biowin2 (Non-Linear Model) : 0.8912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6385 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4707 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0361
Biowin6 (MITI Non-Linear Model): 0.0210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0042
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): 1.11E-006 Pa (8.29E-009 mm Hg)
Log Koa (Koawin est ): 19.133
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71
Octanol/air (Koa) model: 3.33E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 344.9260 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 352.5260 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.327 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.846 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec [Trans-]
Half-Life = 29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.739E+005 L/kg (MCI method)
Log Koc: 5.759 (MCI method)
Koc : 2.721E+004 L/kg (Kow method)
Log Koc: 4.435 (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 = 3.254 (BCF = 1795 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6733 days (HL = 0.2122 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.935 (BCF = 86.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.935 (BAF = 86.2)
log Kow used: 5.44 (estimated)
Volatilization from Water:
Henry LC: 4.96E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.032E+012 hours (8.467E+010 days)
Half-Life from Model Lake : 2.217E+013 hours (9.237E+011 days)
Removal In Wastewater Treatment:
Total removal: 87.48 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.74 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 2.64e-007 0.297 1000
Water 2.79 900 1000
Soil 46.2 1.8e+003 1000
Sediment 51 8.1e+003 0
Persistence Time: 3.56e+003 hr