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CAS Number: 79491-58-0
SMILES : O=C2C(=Cc1c(c(c(cc1)C)CCCC(=C)C)C2(=O))C(C)C
CHEM :
MOL FOR: C20 H24 O2
MOL WT : 296.41
------------------------------ 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) = 7.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 410.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.9E-005 (Modified Grain method)
Subcooled liquid VP: 4.67E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000622 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01262
log Kow used: 7.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0093204 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.11E-008 atm-m3/mole (5.17E-003 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: 6.706E-006 atm-m3/mole (6.795E-001 Pa-m3/mole)
VP: 2.17E-007 mm Hg (source: MPBPVP)
WS: 0.0126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.04 (KowWin est)
Log Kaw used: -5.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7158
Biowin2 (Non-Linear Model) : 0.4885
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3944 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2830 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0995
Biowin6 (MITI Non-Linear Model): 0.0090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4215
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): 0.000623 Pa (4.67E-006 mm Hg)
Log Koa (Koawin est ): 12.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00482
Octanol/air (Koa) model: 1.29
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.148
Mackay model : 0.278
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.1625 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.378 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.852 Hrs
Fraction sorbed to airborne particulates (phi):
0.213 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 592.2 L/kg (MCI method)
Log Koc: 2.773 (MCI method)
Koc : 2.294E+004 L/kg (Kow method)
Log Koc: 4.361 (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 = 4.106 (BCF = 1.277e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2893 days (HL = 19.47 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.312 (BCF = 2050)
Log BAF Arnot-Gobas method (upper trophic) = 5.277 (BAF = 1.891e+005)
log Kow used: 7.04 (estimated)
Volatilization from Water:
Henry LC: 5.11E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.973E+004 hours (822 days)
Half-Life from Model Lake : 2.154E+005 hours (8973 days)
Removal In Wastewater Treatment:
Total removal: 93.86 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 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 0.0455 1.11 1000
Water 18.4 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.388 8.1e+003 0
Persistence Time: 1.08e+003 hr