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CAS Number: 6192-44-5
SMILES : O=C(OCCOc1ccccc1)C
CHEM : Ethanol, 2-phenoxy-, acetate
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.94 (Modified Grain method)
Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)
: 3.07 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 874.4
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1900 mg/L (35 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 461.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-006 atm-m3/mole (1.02E-001 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-001 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: 5.966E-006 atm-m3/mole (6.045E-001 Pa-m3/mole)
VP: 0.022 mm Hg (source: MPBPVP)
WS: 874 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -4.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.494
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0959
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9050 (weeks )
Biowin4 (Primary Survey Model) : 3.8987 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8553
Biowin6 (MITI Non-Linear Model): 0.9290
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8994
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): 3.07 Pa (0.023 mm Hg)
Log Koa (Koawin est ): 6.494
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-007
Octanol/air (Koa) model: 7.66E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-005
Mackay model : 7.83E-005
Octanol/air (Koa) model: 6.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3921 E-12 cm3/molecule-sec
Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.223 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-005 (Junge-Pankow, Mackay avg)
6.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.71 L/kg (MCI method)
Log Koc: 1.902 (MCI method)
Koc : 120.9 L/kg (Kow method)
Log Koc: 2.083 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
Kb Half-Life at pH 8: 30.478 days
Kb Half-Life at pH 7: 304.777 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.056 (BCF = 11.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5875 days (HL = 0.02585 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.712 (BCF = 5.156)
Log BAF Arnot-Gobas method (upper trophic) = 0.712 (BAF = 5.156)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 361.9 hours (15.08 days)
Half-Life from Model Lake : 4061 hours (169.2 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 0.841 8.45 1000
Water 28.8 360 1000
Soil 70.2 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 436 hr