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CAS Num: 003608-11-5
SMILES : O=C(C(C(=CC(C12)C1(C)C)C)C2)C
CHEM : Ethanone, 1-(4,7,7-trimethylbicyclo 4.1.0 hept-4-en-3-yl)-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0886 (Modified Grain method)
VP (Pa, 25 deg C) : 11.8 (Modified Grain method)
Subcooled liquid VP: 0.109 mm Hg (25 deg C, Mod-Grain method)
: 14.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.11
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 111.93 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 : 1.28E-004 atm-m3/mole (1.30E+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: 3.401E-004 atm-m3/mole (3.446E+001 Pa-m3/mole)
VP: 0.0886 mm Hg (source: MPBPVP)
WS: 61.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: -2.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4856
Biowin2 (Non-Linear Model) : 0.1546
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4320
Biowin6 (MITI Non-Linear Model): 0.1925
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2835
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): 14.5 Pa (0.109 mm Hg)
Log Koa (Koawin est ): 5.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-007
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-006
Mackay model : 1.65E-005
Octanol/air (Koa) model: 1.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.8735 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.367 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.2E-005 (Junge-Pankow, Mackay avg)
1.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 370.3 L/kg (MCI method)
Log Koc: 2.569 (MCI method)
Koc : 1097 L/kg (Kow method)
Log Koc: 3.040 (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 = 1.956 (BCF = 90.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4547 days (HL = 2.849 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.394 (BCF = 247.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.395 (BAF = 248)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 0.000128 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.47 hours
Half-Life from Model Lake : 193.4 hours (8.06 days)
Removal In Wastewater Treatment:
Total removal: 17.38 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.84 percent
Total to Air: 5.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0435 0.518 1000
Water 16 900 1000
Soil 83.7 1.8e+003 1000
Sediment 0.33 8.1e+003 0
Persistence Time: 840 hr