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CAS Num: 022719-81-9
SMILES : O=C(OCC)Oc(ccc(c1)C)c1
CHEM : Carbonic acid, ethyl 4-methylphenyl ester
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.54 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 411.6
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 186.23 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.36E-004 atm-m3/mole (3.40E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.625E-006 atm-m3/mole (6.713E-001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 412 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -1.862 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.352
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7164
Biowin2 (Non-Linear Model) : 0.7363
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7261 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5192 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3002
Biowin6 (MITI Non-Linear Model): 0.1916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0290
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 4.352
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 5.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 4.42E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5365 E-12 cm3/molecule-sec
Half-Life = 1.932 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.183 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
4.42E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 172.7 L/kg (MCI method)
Log Koc: 2.237 (MCI method)
Koc : 118.3 L/kg (Kow method)
Log Koc: 2.073 (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 = 1.309 (BCF = 20.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2363 days (HL = 0.5803 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.461 (BCF = 28.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.461 (BAF = 28.9)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 0.000336 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.709 hours
Half-Life from Model Lake : 153 hours (6.376 days)
Removal In Wastewater Treatment:
Total removal: 15.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.69 percent
Total to Air: 13.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.37 46.4 1000
Water 19.5 900 1000
Soil 75.9 1.8e+003 1000
Sediment 0.202 8.1e+003 0
Persistence Time: 579 hr