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CAS Num: 068606-82-6
SMILES : O1C(=O)C=Cc2ccccc12
CHEM : Oils, liatris odoratissima
MOL WT : 146.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.51
Log Kow (Exper. database match) = 1.39
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000657 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0876 (Modified Grain method)
MP (exp database): 71 deg C
BP (exp database): 301.7 deg C
VP (exp database): 9.80E-04 mm Hg (1.31E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00279 mm Hg (25 deg C, exp database VP )
: 0.372 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5126
log Kow used: 1.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1900 mg/L (20 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 687.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.95E-006 atm-m3/mole (7.04E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.92E-08 atm-m3/mole (1.01E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.465E-008 atm-m3/mole (2.497E-003 Pa-m3/mole)
VP: 0.000657 mm Hg (source: MPBPVP)
WS: 5.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (exp database)
Log Kaw used: -5.392 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8521
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0164 (weeks )
Biowin4 (Primary Survey Model) : 3.8658 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6663
Biowin6 (MITI Non-Linear Model): 0.7842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4792
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.372 Pa (0.00279 mm Hg)
Log Koa (Koawin est ): 6.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-006
Octanol/air (Koa) model: 1.49E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000291
Mackay model : 0.000645
Octanol/air (Koa) model: 0.000119
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.1706 E-12 cm3/molecule-sec
Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.745 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.000468 (Junge-Pankow, Mackay avg)
0.000119 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 125.1 L/kg (MCI method)
Log Koc: 2.097 (MCI method)
Koc : 42.5 L/kg (Kow method)
Log Koc: 1.628 (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 v3.00):
Log BCF from regression-based method = 0.584 (BCF = 3.838 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9121 days (HL = 0.1224 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.475 (BCF = 2.986)
Log BAF Arnot-Gobas method (upper trophic) = 0.475 (BAF = 2.986)
log Kow used: 1.39 (expkow database)
Volatilization from Water:
Henry LC: 9.92E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7136 hours (297.3 days)
Half-Life from Model Lake : 7.795E+004 hours (3248 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.53 7.83 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 509 hr