SMILES : O=C(OCCOc(cccc1)c1)C(C)C
CHEM : Propanoic acid, 2-methyl-, 2-phenoxyethyl ester
CAS NUM: 000103-60-6
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 276.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00526 (Modified Grain method)
BP (exp database): 125-127 @ 3.98 mm Hg deg C
Subcooled liquid VP: 0.00685 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 105.7
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.365 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.78E-006 atm-m3/mole
Group Method: 6.74E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.364E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -4.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0826
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8430 (weeks )
Biowin4 (Primary Survey Model) : 3.8582 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7216
Biowin6 (MITI Non-Linear Model): 0.8430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6540
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): 0.913 Pa (0.00685 mm Hg)
Log Koa (Koawin est ): 7.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E-006
Octanol/air (Koa) model: 3.45E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000119
Mackay model : 0.000263
Octanol/air (Koa) model: 0.000276
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.2859 E-12 cm3/molecule-sec
Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000191 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 315.5
Log Koc: 2.499
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.521E-002 L/mol-sec
Kb Half-Life at pH 8: 84.252 days
Kb Half-Life at pH 7: 2.307 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.621 (BCF = 41.78)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 192.3 hours (8.011 days)
Half-Life from Model Lake : 1505 hours (62.69 days)
Removal In Wastewater Treatment:
Total removal: 6.13 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.64 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.789 8.21 1000
Water 25.1 360 1000
Soil 73.7 720 1000
Sediment 0.427 3.24e+003 0
Persistence Time: 457 hr