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CAS Number: 7773-34-4
SMILES : COc1ccc(C(CC)=C(CC)c2ccc(OC)cc2)cc1
CHEM :
MOL FOR: C20 H24 O2
MOL WT : 296.41
------------------------------ 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) = 6.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000267 (Modified Grain method)
MP (exp database): 124 deg C
Subcooled liquid VP: 1.94E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00258 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02161
log Kow used: 6.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015206 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.87E-006 atm-m3/mole (1.90E-001 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: 3.610E-005 atm-m3/mole (3.657E+000 Pa-m3/mole)
VP: 2E-006 mm Hg (source: MPBPVP)
WS: 0.0216 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.76 (KowWin est)
Log Kaw used: -4.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8703
Biowin2 (Non-Linear Model) : 0.9643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4279 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5743 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3870
Biowin6 (MITI Non-Linear Model): 0.1842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1624
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): 0.00259 Pa (1.94E-005 mm Hg)
Log Koa (Koawin est ): 10.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00116
Octanol/air (Koa) model: 0.0185
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0402
Mackay model : 0.0849
Octanol/air (Koa) model: 0.597
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.2961 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.832 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.550 Min
Fraction sorbed to airborne particulates (phi):
0.0626 (Junge-Pankow, Mackay avg)
0.597 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.821E+004 L/kg (MCI method)
Log Koc: 4.834 (MCI method)
Koc : 5.972E+004 L/kg (Kow method)
Log Koc: 4.776 (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 = 4.129 (BCF = 1.346e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9469 days (HL = 88.49 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.904 (BCF = 8010)
Log BAF Arnot-Gobas method (upper trophic) = 6.339 (BAF = 2.182e+006)
log Kow used: 6.76 (estimated)
Volatilization from Water:
Henry LC: 1.87E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 540.8 hours (22.53 days)
Half-Life from Model Lake : 6044 hours (251.8 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.93 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 0.000825 0.0254 1000
Water 10.7 900 1000
Soil 58 1.8e+003 1000
Sediment 31.3 8.1e+003 0
Persistence Time: 1.49e+003 hr