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CAS Number: 38216-93-2
SMILES : CC(C)(COCc1ccccc1)C=O
CHEM :
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 2.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00489 (Modified Grain method)
VP (Pa, 25 deg C) : 0.652 (Modified Grain method)
Subcooled liquid VP: 0.00756 mm Hg (25 deg C, Mod-Grain method)
: 1.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 714.3
log Kow used: 2.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2516.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-007 atm-m3/mole (1.52E-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: 1.732E-006 atm-m3/mole (1.755E-001 Pa-m3/mole)
VP: 0.00489 mm Hg (source: MPBPVP)
WS: 714 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.14 (KowWin est)
Log Kaw used: -5.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.352
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5374
Biowin2 (Non-Linear Model) : 0.9838
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5978 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6087 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6563
Biowin6 (MITI Non-Linear Model): 0.7222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0323
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): 1.01 Pa (0.00756 mm Hg)
Log Koa (Koawin est ): 7.352
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-006
Octanol/air (Koa) model: 5.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000107
Mackay model : 0.000238
Octanol/air (Koa) model: 0.000441
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.5831 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.351 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000173 (Junge-Pankow, Mackay avg)
0.000441 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.41 L/kg (MCI method)
Log Koc: 1.584 (MCI method)
Koc : 61.51 L/kg (Kow method)
Log Koc: 1.789 (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 = 1.078 (BCF = 11.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9691 days (HL = 0.1074 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.016 (BCF = 10.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.016 (BAF = 10.37)
log Kow used: 2.14 (estimated)
Volatilization from Water:
Henry LC: 1.5E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5414 hours (225.6 days)
Half-Life from Model Lake : 5.917E+004 hours (2466 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.30 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 0.237 4.7 1000
Water 30.4 900 1000
Soil 69.2 1.8e+003 1000
Sediment 0.114 8.1e+003 0
Persistence Time: 849 hr