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CAS Num: 001117-41-5
SMILES : O=C(C(=CC=C(CCC=C(C)C)C)C)C
CHEM : 3,5,9-Undecatrien-2-one, 3,6,10-trimethyl-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 278.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.38 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.271
log Kow used: 4.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3991 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 : 5.44E-004 atm-m3/mole (5.51E+001 Pa-m3/mole)
Group Method: 8.48E-005 atm-m3/mole (8.59E+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: 1.231E-003 atm-m3/mole (1.248E+002 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 2.27 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.98 (KowWin est)
Log Kaw used: -1.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6561
Biowin2 (Non-Linear Model) : 0.4075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3355
Biowin6 (MITI Non-Linear Model): 0.1743
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1223
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): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 6.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 8.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 323.8436 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.780 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 643.604858 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.564 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
8.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1212 L/kg (MCI method)
Log Koc: 3.084 (MCI method)
Koc : 7504 L/kg (Kow method)
Log Koc: 3.875 (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 = 2.952 (BCF = 896.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8546 days (HL = 7.154 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.333 (BCF = 2151)
Log BAF Arnot-Gobas method (upper trophic) = 3.414 (BAF = 2594)
log Kow used: 4.98 (estimated)
Volatilization from Water:
Henry LC: 8.48E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.38 hours
Half-Life from Model Lake : 244.6 hours (10.19 days)
Removal In Wastewater Treatment:
Total removal: 77.39 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 75.93 percent
Total to Air: 0.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00262 0.0406 1000
Water 14.5 900 1000
Soil 84.5 1.8e+003 1000
Sediment 0.978 8.1e+003 0
Persistence Time: 969 hr