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CAS Number: 89195-47-1
SMILES : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(=O)CC
2(C)C)C)C)C
CHEM :
MOL FOR: C40 H54 O2
MOL WT : 566.87
------------------------------ 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) = 13.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 628.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-011 (Modified Grain method)
Subcooled liquid VP: 5.9E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.87E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.308e-010
log Kow used: 13.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6687e-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 : 8.29E-006 atm-m3/mole (8.40E-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: 1.922E-004 atm-m3/mole (1.947E+001 Pa-m3/mole)
VP: 1.11E-013 mm Hg (source: MPBPVP)
WS: 4.31E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.80 (KowWin est)
Log Kaw used: -3.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.270
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0605
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2651 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5251 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3466
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3755
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): 7.87E-009 Pa (5.9E-011 mm Hg)
Log Koa (Koawin est ): 17.270
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 381
Octanol/air (Koa) model: 4.57E+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 = 684.1254 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 689.9394 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.257 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.162 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 : 3.496E+008 L/kg (MCI method)
Log Koc: 8.544 (MCI method)
Koc : 8.902E+008 L/kg (Kow method)
Log Koc: 8.949 (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 = 0.790 (BCF = 6.169 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.3125 days (HL = 2.053e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)
Log BAF Arnot-Gobas method (upper trophic) = 1.827 (BAF = 67.18)
log Kow used: 13.80 (estimated)
Volatilization from Water:
Henry LC: 8.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 170.6 hours (7.108 days)
Half-Life from Model Lake : 2061 hours (85.86 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 0.00236 0.223 1000
Water 6.43 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 0.0923 3.89e+004 0
Persistence Time: 4.48e+003 hr