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CAS Number: 81800-50-2
SMILES : CC1=CC(=O)C2C(C1)C2(C)C
CHEM :
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.216 (Modified Grain method)
VP (Pa, 25 deg C) : 28.7 (Modified Grain method)
Subcooled liquid VP: 0.233 mm Hg (25 deg C, Mod-Grain method)
: 31.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 279
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.518 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-005 atm-m3/mole (3.93E+000 Pa-m3/mole)
Group Method: 2.81E-006 atm-m3/mole (2.85E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.530E-004 atm-m3/mole (1.551E+001 Pa-m3/mole)
VP: 0.216 mm Hg (source: MPBPVP)
WS: 279 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -2.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4989
Biowin2 (Non-Linear Model) : 0.2141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.3742
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2434
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): 31.1 Pa (0.233 mm Hg)
Log Koa (Koawin est ): 5.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-008
Octanol/air (Koa) model: 1.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-006
Mackay model : 7.73E-006
Octanol/air (Koa) model: 8.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.2752 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.619 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
5.61E-006 (Junge-Pankow, Mackay avg)
8.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 124.1 L/kg (MCI method)
Log Koc: 2.094 (MCI method)
Koc : 497.9 L/kg (Kow method)
Log Koc: 2.697 (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 = 1.547 (BCF = 35.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0783 days (HL = 1.198 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.816 (BCF = 65.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.816 (BAF = 65.51)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 256.6 hours (10.69 days)
Half-Life from Model Lake : 2902 hours (120.9 days)
Removal In Wastewater Treatment:
Total removal: 4.75 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0936 1.73 1000
Water 23.5 900 1000
Soil 76.2 1.8e+003 1000
Sediment 0.186 8.1e+003 0
Persistence Time: 914 hr