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CAS Number: 122-60-1
SMILES : O(C1COc(cccc2)c2)C1
CHEM : Oxirane, (phenoxymethyl)-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.74 (Mean VP of Antoine & Grain methods)
MP (exp database): 3.5 deg C
BP (exp database): 245 deg C
VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3172
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2400 mg/L (25 deg C)
Exper. Ref: CLAYTON,GD & CLAYTON,FE (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1917.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.91E-007 atm-m3/mole (7.00E-002 Pa-m3/mole)
Group Method: 1.69E-006 atm-m3/mole (1.71E-001 Pa-m3/mole)
Exper Database: 8.23E-07 atm-m3/mole (8.34E-002 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: 2.212E-006 atm-m3/mole (2.241E-001 Pa-m3/mole)
VP: 0.0355 mm Hg (source: MPBPVP)
WS: 3.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -4.473 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.083
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5887
Biowin2 (Non-Linear Model) : 0.8167
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8225 (weeks )
Biowin4 (Primary Survey Model) : 3.7033 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5847
Biowin6 (MITI Non-Linear Model): 0.6325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4433
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): 1.33 Pa (0.01 mm Hg)
Log Koa (Koawin est ): 6.083
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-006
Octanol/air (Koa) model: 2.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-005
Mackay model : 0.00018
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.0101 E-12 cm3/molecule-sec
Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.424 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
2.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.61 L/kg (MCI method)
Log Koc: 1.890 (MCI method)
Koc : 60.39 L/kg (Kow method)
Log Koc: 1.781 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 8.791E-004 L/mol-sec
Ka Half-Life at pH 7: 249.834 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.732 (BCF = 5.391 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0849 days (HL = 0.08225 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.599 (BCF = 3.968)
Log BAF Arnot-Gobas method (upper trophic) = 0.599 (BAF = 3.968)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 8.23E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 873.1 hours (36.38 days)
Half-Life from Model Lake : 9627 hours (401.1 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.836 8.85 1000
Water 28.6 360 1000
Soil 70.4 720 1000
Sediment 0.142 3.24e+003 0
Persistence Time: 444 hr