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CAS Number: 55790-53-9
SMILES : O=C(C(C(CCC(C(C(C1)=C)C2)C2(C)C)=C)C1)C
CHEM : Ethanone, 1- 10,10-dimethyl-2,6-bis(methylene)bicyclo 7.2.0 undec-5-y
l -
MOL FOR: C17 H26 O1
MOL WT : 246.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0799 (Modified Grain method)
Subcooled liquid VP: 0.00222 mm Hg (25 deg C, Mod-Grain method)
: 0.296 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8307
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6969 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 : 3.94E-004 atm-m3/mole (3.99E+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: 2.342E-004 atm-m3/mole (2.373E+001 Pa-m3/mole)
VP: 0.0006 mm Hg (source: MPBPVP)
WS: 0.831 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -1.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4531
Biowin2 (Non-Linear Model) : 0.0650
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4201 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3264
Biowin6 (MITI Non-Linear Model): 0.0841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9046
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): 0.296 Pa (0.00222 mm Hg)
Log Koa (Koawin est ): 7.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-005
Octanol/air (Koa) model: 2.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000366
Mackay model : 0.00081
Octanol/air (Koa) model: 0.000212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.4456 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.112 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
0.000588 (Junge-Pankow, Mackay avg)
0.000212 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6475 L/kg (MCI method)
Log Koc: 3.811 (MCI method)
Koc : 1.045E+004 L/kg (Kow method)
Log Koc: 4.019 (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 = 3.124 (BCF = 1330 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2603 days (HL = 18.21 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.656 (BCF = 4528)
Log BAF Arnot-Gobas method (upper trophic) = 4.084 (BAF = 1.212e+004)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 0.000394 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.934 hours
Half-Life from Model Lake : 174.5 hours (7.273 days)
Removal In Wastewater Treatment:
Total removal: 84.58 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 82.06 percent
Total to Air: 1.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.132 1.86 1000
Water 10.3 900 1000
Soil 85.7 1.8e+003 1000
Sediment 3.83 8.1e+003 0
Persistence Time: 979 hr