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CAS Num: 002120-70-9
SMILES : O=CCOc(cccc1)c1
CHEM : Acetaldehyde, phenoxy-
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.121 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.048e+004
log Kow used: 1.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8535.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-006 atm-m3/mole (2.11E-001 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+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: 2.068E-006 atm-m3/mole (2.096E-001 Pa-m3/mole)
VP: 0.121 mm Hg (source: MPBPVP)
WS: 1.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.08 (KowWin est)
Log Kaw used: -4.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2274
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8845 (weeks )
Biowin4 (Primary Survey Model) : 3.9300 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0042
Biowin6 (MITI Non-Linear Model): 0.9757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9037
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): 14.9 Pa (0.112 mm Hg)
Log Koa (Koawin est ): 5.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-007
Octanol/air (Koa) model: 3.47E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.26E-006
Mackay model : 1.61E-005
Octanol/air (Koa) model: 2.77E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.8501 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.513 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.17E-005 (Junge-Pankow, Mackay avg)
2.77E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 22.34 L/kg (Kow method)
Log Koc: 1.349 (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 v3.00):
Log BCF from regression-based method = 0.377 (BCF = 2.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0534 days (HL = 0.08843 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.269 (BCF = 1.86)
Log BAF Arnot-Gobas method (upper trophic) = 0.269 (BAF = 1.86)
log Kow used: 1.08 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 329.6 hours (13.73 days)
Half-Life from Model Lake : 3694 hours (153.9 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.405 3.03 1000
Water 40.1 360 1000
Soil 59.4 720 1000
Sediment 0.0903 3.24e+003 0
Persistence Time: 369 hr