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CAS Number: 24399-19-7
SMILES : CC1CCC2(O1)C(=CC(=O)CC2(C)C)C
CHEM :
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00265 (Modified Grain method)
VP (Pa, 25 deg C) : 0.353 (Modified Grain method)
Subcooled liquid VP: 0.00764 mm Hg (25 deg C, Mod-Grain method)
: 1.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 102.7
log Kow used: 3.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 183.16 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-007 atm-m3/mole (1.02E-002 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: 7.072E-006 atm-m3/mole (7.166E-001 Pa-m3/mole)
VP: 0.00265 mm Hg (source: MPBPVP)
WS: 103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.03 (KowWin est)
Log Kaw used: -5.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.414
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0600
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2084 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4263
Biowin6 (MITI Non-Linear Model): 0.2180
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1939
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): 1.02 Pa (0.00764 mm Hg)
Log Koa (Koawin est ): 8.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-006
Octanol/air (Koa) model: 6.37E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000106
Mackay model : 0.000236
Octanol/air (Koa) model: 0.00507
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.5029 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.388 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):
0.000171 (Junge-Pankow, Mackay avg)
0.00507 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 152 L/kg (MCI method)
Log Koc: 2.182 (MCI method)
Koc : 508.3 L/kg (Kow method)
Log Koc: 2.706 (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 = 1.665 (BCF = 46.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0877 days (HL = 1.224 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.968 (BCF = 92.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.968 (BAF = 92.88)
log Kow used: 3.03 (estimated)
Volatilization from Water:
Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8368 hours (348.7 days)
Half-Life from Model Lake : 9.141E+004 hours (3809 days)
Removal In Wastewater Treatment:
Total removal: 5.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.83 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.108 2.49 1000
Water 21.7 900 1000
Soil 78 1.8e+003 1000
Sediment 0.202 8.1e+003 0
Persistence Time: 1.01e+003 hr