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CAS Num: 000122-99-6
SMILES : O(c(cccc1)c1)CCO
CHEM : Ethanol, 2-phenoxy-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ 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) = 1.10
Log Kow (Exper. database match) = 1.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00449 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.598 (Mean VP of Antoine & Grain methods)
MP (exp database): 14 deg C
BP (exp database): 245 deg C
VP (exp database): 7.00E-03 mm Hg (9.33E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.818e+004
log Kow used: 1.16 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.67e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18918 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-008 atm-m3/mole (1.57E-003 Pa-m3/mole)
Group Method: 6.74E-008 atm-m3/mole (6.83E-003 Pa-m3/mole)
Exper Database: 4.72E-08 atm-m3/mole (4.78E-003 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: 2.897E-008 atm-m3/mole (2.935E-003 Pa-m3/mole)
VP: 0.00449 mm Hg (source: MPBPVP)
WS: 2.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (exp database)
Log Kaw used: -5.715 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1005
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0177 (weeks )
Biowin4 (Primary Survey Model) : 3.8599 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7974
Biowin6 (MITI Non-Linear Model): 0.9108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9399
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): 0.933 Pa (0.007 mm Hg)
Log Koa (Koawin est ): 6.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-006
Octanol/air (Koa) model: 1.84E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000116
Mackay model : 0.000257
Octanol/air (Koa) model: 0.000147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6727 E-12 cm3/molecule-sec
Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.928 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000187 (Junge-Pankow, Mackay avg)
0.000147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.92 L/kg (MCI method)
Log Koc: 1.174 (MCI method)
Koc : 16.26 L/kg (Kow method)
Log Koc: 1.211 (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 = 0.177 (BCF = 1.502 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3165 days (HL = 0.04825 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.270 (BCF = 1.864)
Log BAF Arnot-Gobas method (upper trophic) = 0.270 (BAF = 1.864)
log Kow used: 1.16 (expkow database)
Volatilization from Water:
Henry LC: 4.72E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.458E+004 hours (607.6 days)
Half-Life from Model Lake : 1.592E+005 hours (6632 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.467 7.86 1000
Water 33 360 1000
Soil 66.4 720 1000
Sediment 0.0812 3.24e+003 0
Persistence Time: 484 hr