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CAS Number: 40150-98-9
SMILES : CC(C)Cc1ccc(cc1)C=O
CHEM :
MOL FOR: C11 H14 O1
MOL WT : 162.23
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0329 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.38 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 50.32
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 95.972 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-005 atm-m3/mole (3.51E+000 Pa-m3/mole)
Group Method: 1.12E-004 atm-m3/mole (1.13E+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: 1.396E-004 atm-m3/mole (1.414E+001 Pa-m3/mole)
VP: 0.0329 mm Hg (source: MPBPVP)
WS: 50.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -2.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.508
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0096
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7881 (weeks )
Biowin4 (Primary Survey Model) : 3.7418 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5682
Biowin6 (MITI Non-Linear Model): 0.7070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1301
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.25 Pa (0.0319 mm Hg)
Log Koa (Koawin est ): 6.508
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-007
Octanol/air (Koa) model: 7.91E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.55E-005
Mackay model : 5.64E-005
Octanol/air (Koa) model: 6.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3431 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.745 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.09E-005 (Junge-Pankow, Mackay avg)
6.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.78 L/kg (MCI method)
Log Koc: 1.977 (MCI method)
Koc : 525.1 L/kg (Kow method)
Log Koc: 2.720 (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 = 2.080 (BCF = 120.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1958 days (HL = 1.569 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.443 (BCF = 277.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.444 (BAF = 277.8)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.958 hours
Half-Life from Model Lake : 193.6 hours (8.067 days)
Removal In Wastewater Treatment:
Total removal: 21.30 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.59 percent
Total to Air: 4.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.77 11.5 1000
Water 26.3 360 1000
Soil 71.8 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 370 hr