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CAS Number: 27575-61-7
SMILES : O=C(C=C(CCC=C(C)C)C)C
CHEM : (3Z)-4,8-dimethylnona-3,7-dien-2-one
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.152 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 47.5
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.921 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 : 2.75E-004 atm-m3/mole (2.78E+001 Pa-m3/mole)
Group Method: 3.08E-005 atm-m3/mole (3.12E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.001E-004 atm-m3/mole (7.094E+001 Pa-m3/mole)
VP: 0.152 mm Hg (source: MPBPVP)
WS: 47.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -1.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.609
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6752
Biowin2 (Non-Linear Model) : 0.5485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8093 (weeks )
Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4481
Biowin6 (MITI Non-Linear Model): 0.3901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0308
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): 19.1 Pa (0.143 mm Hg)
Log Koa (Koawin est ): 5.609
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-007
Octanol/air (Koa) model: 9.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.68E-006
Mackay model : 1.26E-005
Octanol/air (Koa) model: 7.98E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 167.9176 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.764 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 62.963127 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.210 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.14E-006 (Junge-Pankow, Mackay avg)
7.98E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 223 L/kg (MCI method)
Log Koc: 2.348 (MCI method)
Koc : 1397 L/kg (Kow method)
Log Koc: 3.145 (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 v3.00):
Log BCF from regression-based method = 2.085 (BCF = 121.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2093 days (HL = 1.619 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.453 (BCF = 284.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.454 (BAF = 284.3)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.83 hours (1.076 days)
Half-Life from Model Lake : 389.9 hours (16.24 days)
Removal In Wastewater Treatment:
Total removal: 18.47 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.87 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0423 0.34 1000
Water 25.2 360 1000
Soil 74.5 720 1000
Sediment 0.26 3.24e+003 0
Persistence Time: 431 hr