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CAS Number: 18674-26-5
SMILES : CC1(CCC2(CCC3(C(=C2C1)CC(=O)C4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
CHEM :
MOL FOR: C30 H48 O1
MOL WT : 424.72
------------------------------ 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) = 9.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 453.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-006 (Modified Grain method)
Subcooled liquid VP: 1.12E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.611e-005
log Kow used: 9.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0036615 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 : 2.13E-003 atm-m3/mole (2.15E+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: 7.111E-004 atm-m3/mole (7.205E+001 Pa-m3/mole)
VP: 2.05E-008 mm Hg (source: MPBPVP)
WS: 1.61E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.51 (KowWin est)
Log Kaw used: -1.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5514
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9654 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2921 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2172
Biowin6 (MITI Non-Linear Model): 0.0178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.4390
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): 0.000149 Pa (1.12E-006 mm Hg)
Log Koa (Koawin est ): 10.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0201
Octanol/air (Koa) model: 0.00912
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.42
Mackay model : 0.616
Octanol/air (Koa) model: 0.422
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.7164 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.974 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.518 (Junge-Pankow, Mackay avg)
0.422 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.357E+006 L/kg (MCI method)
Log Koc: 6.867 (MCI method)
Koc : 2.404E+006 L/kg (Kow method)
Log Koc: 6.381 (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 = 2.892 (BCF = 780 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8825 days (HL = 763 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.209 (BCF = 161.8)
Log BAF Arnot-Gobas method (upper trophic) = 5.855 (BAF = 7.158e+005)
log Kow used: 9.51 (estimated)
Volatilization from Water:
Henry LC: 0.00213 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.669 hours
Half-Life from Model Lake : 201.9 hours (8.414 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.0102 1.28 1000
Water 4.16 4.32e+003 1000
Soil 73 8.64e+003 1000
Sediment 22.8 3.89e+004 0
Persistence Time: 5.82e+003 hr