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CAS Number: 621-87-4
SMILES : O=C(C)COc(cccc1)c1
CHEM : 2-Propanone, 1-phenoxy-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.51
Log Kow (Exper. database match) = 1.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0802 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.7 (Mean VP of Antoine & Grain methods)
BP (exp database): 229.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9798
log Kow used: 1.04 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4007.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-006 atm-m3/mole (1.54E-001 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+000 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: 1.617E-006 atm-m3/mole (1.639E-001 Pa-m3/mole)
VP: 0.0802 mm Hg (source: MPBPVP)
WS: 9.8E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.04 (exp database)
Log Kaw used: -4.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9429
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8087 (weeks )
Biowin4 (Primary Survey Model) : 3.6909 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6692
Biowin6 (MITI Non-Linear Model): 0.8015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3097
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): 10.1 Pa (0.0756 mm Hg)
Log Koa (Koawin est ): 5.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-007
Octanol/air (Koa) model: 4.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.07E-005
Mackay model : 2.38E-005
Octanol/air (Koa) model: 3.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8791 E-12 cm3/molecule-sec
Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.960 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.73E-005 (Junge-Pankow, Mackay avg)
3.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.33 L/kg (MCI method)
Log Koc: 1.548 (MCI method)
Koc : 56.48 L/kg (Kow method)
Log Koc: 1.752 (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 = 0.353 (BCF = 2.255 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2817 days (HL = 0.05227 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.220 (BCF = 1.659)
Log BAF Arnot-Gobas method (upper trophic) = 0.220 (BAF = 1.659)
log Kow used: 1.04 (expkow database)
Volatilization from Water:
Henry LC: 1.52E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 473.3 hours (19.72 days)
Half-Life from Model Lake : 5266 hours (219.4 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 9.92 1000
Water 32.4 360 1000
Soil 66.5 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 417 hr