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CAS Number: 85248-56-2
SMILES : CC1=CCC2(O1)C(=CC(=O)CC2(C)C)C
CHEM :
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00175 (Modified Grain method)
VP (Pa, 25 deg C) : 0.233 (Modified Grain method)
Subcooled liquid VP: 0.00589 mm Hg (25 deg C, Mod-Grain method)
: 0.786 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 124.5
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 244.77 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 : 5.58E-006 atm-m3/mole (5.65E-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: 3.815E-006 atm-m3/mole (3.866E-001 Pa-m3/mole)
VP: 0.00175 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -3.642 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0591
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2879 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2113 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4064
Biowin6 (MITI Non-Linear Model): 0.2146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1869
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): 0.785 Pa (0.00589 mm Hg)
Log Koa (Koawin est ): 6.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.82E-006
Octanol/air (Koa) model: 9.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000138
Mackay model : 0.000306
Octanol/air (Koa) model: 7.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 194.7403 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.659 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 38.106251 E-17 cm3/molecule-sec
Half-Life = 0.030 Days (at 7E11 mol/cm3)
Half-Life = 43.306 Min
Fraction sorbed to airborne particulates (phi):
0.000222 (Junge-Pankow, Mackay avg)
7.5E-005 (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 : 453.2 L/kg (Kow method)
Log Koc: 2.656 (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 = 1.609 (BCF = 40.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0567 days (HL = 1.139 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.892 (BCF = 78.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.892 (BAF = 78.01)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 5.58E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 152.2 hours (6.34 days)
Half-Life from Model Lake : 1780 hours (74.19 days)
Removal In Wastewater Treatment:
Total removal: 5.50 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.08 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0259 0.466 1000
Water 22.4 900 1000
Soil 77.3 1.8e+003 1000
Sediment 0.209 8.1e+003 0
Persistence Time: 924 hr