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CAS Number: 35943-99-8
SMILES : CC1CCC(=O)C2C1(CC(CC2)C(=C)C)C
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.002 (Modified Grain method)
VP (Pa, 25 deg C) : 0.266 (Modified Grain method)
Subcooled liquid VP: 0.00491 mm Hg (25 deg C, Mod-Grain method)
: 0.654 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.456
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.583 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-004 atm-m3/mole (2.57E+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: 1.678E-004 atm-m3/mole (1.700E+001 Pa-m3/mole)
VP: 0.002 mm Hg (source: MPBPVP)
WS: 3.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -1.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4655
Biowin2 (Non-Linear Model) : 0.0914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4776 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3542 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3915
Biowin6 (MITI Non-Linear Model): 0.1553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7575
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): 0.655 Pa (0.00491 mm Hg)
Log Koa (Koawin est ): 6.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-006
Octanol/air (Koa) model: 1.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000165
Mackay model : 0.000366
Octanol/air (Koa) model: 9.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.5904 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.768 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000266 (Junge-Pankow, Mackay avg)
9.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2257 L/kg (MCI method)
Log Koc: 3.354 (MCI method)
Koc : 5121 L/kg (Kow method)
Log Koc: 3.709 (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 = 2.755 (BCF = 568.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9573 days (HL = 9.064 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.310 (BCF = 2043)
Log BAF Arnot-Gobas method (upper trophic) = 3.373 (BAF = 2360)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 0.000254 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.937 hours
Half-Life from Model Lake : 178.3 hours (7.43 days)
Removal In Wastewater Treatment:
Total removal: 67.03 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 62.96 percent
Total to Air: 3.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.22 3.06 1000
Water 11.8 900 1000
Soil 86.5 1.8e+003 1000
Sediment 1.5 8.1e+003 0
Persistence Time: 941 hr