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CAS Number: 20126-73-2
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC
(=O)C)C)C
CHEM :
MOL FOR: C40 H56 O2
MOL WT : 568.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 14.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 618.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.5E-011 (Modified Grain method)
Subcooled liquid VP: 1.06E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.693e-010
log Kow used: 14.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6889e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.91E+000 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: 7.310E-004 atm-m3/mole (7.407E+001 Pa-m3/mole)
VP: 2.63E-013 mm Hg (source: MPBPVP)
WS: 2.69E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.03 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1225
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4728 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6756 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3114
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7233
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): 1.41E-008 Pa (1.06E-010 mm Hg)
Log Koa (Koawin est ): 17.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 212
Octanol/air (Koa) model: 3.42E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 691.9457 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 697.7598 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.130 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.037 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.105000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 50.192497 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.936 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 32.878 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.782E+008 L/kg (MCI method)
Log Koc: 8.578 (MCI method)
Koc : 1.193E+009 L/kg (Kow method)
Log Koc: 9.077 (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 = 0.681 (BCF = 4.794 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.5545 days (HL = 3.585e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9009)
Log BAF Arnot-Gobas method (upper trophic) = 1.612 (BAF = 40.94)
log Kow used: 14.03 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 76.71 hours (3.196 days)
Half-Life from Model Lake : 1037 hours (43.2 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00235 0.221 1000
Water 6.43 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0589 3.89e+004 0
Persistence Time: 4.48e+003 hr