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CAS Number: 72968-25-3
SMILES : CC(=O)C=CC=C(C)CCC1C(C(=O)CC)C=CC(C)(CCC=C(C)C)C1(C)C
CHEM : 4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, cyclization products with 3
,6,10-trimethyl-3,5,9-undecatrien-2-one, by-produc
MOL FOR: C27 H42 O2
MOL WT : 398.63
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.31E-006 (Modified Grain method)
Subcooled liquid VP: 1.35E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000181 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001525
log Kow used: 8.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00042951 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-006 atm-m3/mole (2.75E-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: 1.372E-004 atm-m3/mole (1.391E+001 Pa-m3/mole)
VP: 3.99E-008 mm Hg (source: MPBPVP)
WS: 0.000152 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.56 (KowWin est)
Log Kaw used: -3.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.515
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2036
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8490 (months )
Biowin4 (Primary Survey Model) : 2.9213 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2093
Biowin6 (MITI Non-Linear Model): 0.0134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4850
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): 0.00018 Pa (1.35E-006 mm Hg)
Log Koa (Koawin est ): 12.515
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0167
Octanol/air (Koa) model: 0.804
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.376
Mackay model : 0.571
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 334.9027 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.995 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 136.538239 E-17 cm3/molecule-sec
Half-Life = 0.008 Days (at 7E11 mol/cm3)
Half-Life = 12.086 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.474 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.232E+005 L/kg (MCI method)
Log Koc: 5.349 (MCI method)
Koc : 1.125E+006 L/kg (Kow method)
Log Koc: 6.051 (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 = 3.359 (BCF = 2286 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8150 days (HL = 65.31 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.461 (BCF = 289.1)
Log BAF Arnot-Gobas method (upper trophic) = 5.645 (BAF = 4.412e+005)
log Kow used: 8.56 (estimated)
Volatilization from Water:
Henry LC: 2.71E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 433.4 hours (18.06 days)
Half-Life from Model Lake : 4895 hours (204 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00424 0.16 1000
Water 12 1.44e+003 1000
Soil 77.1 2.88e+003 1000
Sediment 11 1.3e+004 0
Persistence Time: 1.8e+003 hr