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CAS Number: 31089-96-0
SMILES : CC12CCCC(C)(C)C2C(=O)C=C1C
CHEM :
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0098 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31 (Modified Grain method)
Subcooled liquid VP: 0.0229 mm Hg (25 deg C, Mod-Grain method)
: 3.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.54
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9852 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 : 9.07E-005 atm-m3/mole (9.19E+000 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: 1.207E-004 atm-m3/mole (1.223E+001 Pa-m3/mole)
VP: 0.0098 mm Hg (source: MPBPVP)
WS: 20.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -2.431 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2950
Biowin2 (Non-Linear Model) : 0.0260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2412 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4725
Biowin6 (MITI Non-Linear Model): 0.3300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9367
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): 3.05 Pa (0.0229 mm Hg)
Log Koa (Koawin est ): 6.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-007
Octanol/air (Koa) model: 5.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-005
Mackay model : 7.86E-005
Octanol/air (Koa) model: 4.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.4958 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.519 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
5.7E-005 (Junge-Pankow, Mackay avg)
4.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 624.4 L/kg (MCI method)
Log Koc: 2.795 (MCI method)
Koc : 1995 L/kg (Kow method)
Log Koc: 3.300 (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 = 2.269 (BCF = 185.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4331 days (HL = 2.711 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.706 (BCF = 508.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.707 (BAF = 509.7)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 9.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.37 hours
Half-Life from Model Lake : 229.4 hours (9.557 days)
Removal In Wastewater Treatment:
Total removal: 30.17 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.62 percent
Total to Air: 3.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 2.7 1000
Water 15.3 900 1000
Soil 84 1.8e+003 1000
Sediment 0.527 8.1e+003 0
Persistence Time: 926 hr