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CAS Number: 104263-85-6
SMILES : CC1(CCCC2(C1CCC(=C)C2CC=C(CC(=O))C(=O))C)C
CHEM :
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.1E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00028 (Modified Grain method)
Subcooled liquid VP: 2.53E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00338 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1718
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9242 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Poly)
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.31E-007 atm-m3/mole (7.40E-002 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: 4.865E-006 atm-m3/mole (4.929E-001 Pa-m3/mole)
VP: 2.1E-006 mm Hg (source: MPBPVP)
WS: 0.172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: -4.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.195
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8050
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1512 (months )
Biowin4 (Primary Survey Model) : 3.4978 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0125
Biowin6 (MITI Non-Linear Model): 0.8814
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5157
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): 0.00337 Pa (2.53E-005 mm Hg)
Log Koa (Koawin est ): 10.195
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000889
Octanol/air (Koa) model: 0.00385
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0311
Mackay model : 0.0664
Octanol/air (Koa) model: 0.235
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 134.2812 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.956 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.383000 E-17 cm3/molecule-sec
Half-Life = 0.481 Days (at 7E11 mol/cm3)
Half-Life = 11.542 Hrs
Fraction sorbed to airborne particulates (phi):
0.0488 (Junge-Pankow, Mackay avg)
0.235 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 609 L/kg (MCI method)
Log Koc: 2.785 (MCI method)
Koc : 4007 L/kg (Kow method)
Log Koc: 3.603 (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 = 3.406 (BCF = 2548 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5596 days (HL = 36.27 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.898 (BCF = 7903)
Log BAF Arnot-Gobas method (upper trophic) = 4.973 (BAF = 9.401e+004)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 7.31E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1395 hours (58.11 days)
Half-Life from Model Lake : 1.536E+004 hours (640 days)
Removal In Wastewater Treatment:
Total removal: 90.08 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.32 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 0.0504 1.64 1000
Water 15.5 1.44e+003 1000
Soil 83.9 2.88e+003 1000
Sediment 0.574 1.3e+004 0
Persistence Time: 1.54e+003 hr