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CAS Number: 7044-42-0
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C
)C)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) = 14.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.39E-015 (Modified Grain method)
Subcooled liquid VP: 1.42E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.89E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.948e-010
log Kow used: 14.32 (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 : 7.94E-007 atm-m3/mole (8.05E-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: 3.843E-008 atm-m3/mole (3.893E-003 Pa-m3/mole)
VP: 2.54E-017 mm Hg (source: MPBPVP)
WS: 4.95E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.32 (KowWin est)
Log Kaw used: -4.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.809
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0905
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4431 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6739 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2967
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8114
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): 1.89E-012 Pa (1.42E-014 mm Hg)
Log Koa (Koawin est ): 18.809
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E+006
Octanol/air (Koa) model: 1.58E+006
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 = 692.3118 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 698.1258 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.124 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.031 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 : 2.263E+008 L/kg (MCI method)
Log Koc: 8.355 (MCI method)
Koc : 4.267E+008 L/kg (Kow method)
Log Koc: 8.630 (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 = 0.540 (BCF = 3.464 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.5956 days (HL = 3.941e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8971)
Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.56)
log Kow used: 14.32 (estimated)
Volatilization from Water:
Henry LC: 7.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1761 hours (73.38 days)
Half-Life from Model Lake : 1.941E+004 hours (808.9 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 0.0181 3.89e+004 0
Persistence Time: 4.47e+003 hr