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CAS Number: 6902-91-6
SMILES : O=C(CC(=CCC1)C)C(CC=C1C)=C(C)C
CHEM : 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)
- (9CI)
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000462 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0616 (Modified Grain method)
Subcooled liquid VP: 0.00133 mm Hg (25 deg C, Mod-Grain method)
: 0.178 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8354
log Kow used: 5.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9921 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 : 4.61E-004 atm-m3/mole (4.67E+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: 1.589E-004 atm-m3/mole (1.610E+001 Pa-m3/mole)
VP: 0.000462 mm Hg (source: MPBPVP)
WS: 0.835 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.41 (KowWin est)
Log Kaw used: -1.725 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.135
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6504
Biowin2 (Non-Linear Model) : 0.3671
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2732
Biowin6 (MITI Non-Linear Model): 0.1343
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5012
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): 0.177 Pa (0.00133 mm Hg)
Log Koa (Koawin est ): 7.135
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-005
Octanol/air (Koa) model: 3.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000611
Mackay model : 0.00135
Octanol/air (Koa) model: 0.000268
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.2761 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.774 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.310 Min
Fraction sorbed to airborne particulates (phi):
0.000981 (Junge-Pankow, Mackay avg)
0.000268 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2410 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 1.298E+004 L/kg (Kow method)
Log Koc: 4.113 (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 = 3.239 (BCF = 1735 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9501 days (HL = 8.915 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.460 (BCF = 2881)
Log BAF Arnot-Gobas method (upper trophic) = 3.718 (BAF = 5223)
log Kow used: 5.41 (estimated)
Volatilization from Water:
Henry LC: 0.000461 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.384 hours
Half-Life from Model Lake : 160.8 hours (6.701 days)
Removal In Wastewater Treatment:
Total removal: 87.44 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 85.26 percent
Total to Air: 1.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0139 0.168 1000
Water 11 900 1000
Soil 87.5 1.8e+003 1000
Sediment 1.49 8.1e+003 0
Persistence Time: 902 hr