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CAS Number: 7364-20-7
SMILES : O=C(c1ccc(cc1)CC)OC
CHEM : METHYL P-ETHYLBENZOATE
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0624 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.33 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 233.3
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 364.97 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-005 atm-m3/mole (5.15E+000 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+000 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: 5.779E-005 atm-m3/mole (5.856E+000 Pa-m3/mole)
VP: 0.0624 mm Hg (source: MPBPVP)
WS: 233 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -2.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.552
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8982
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9017 (weeks )
Biowin4 (Primary Survey Model) : 3.7713 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5454
Biowin6 (MITI Non-Linear Model): 0.6516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3453
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): 7.91 Pa (0.0593 mm Hg)
Log Koa (Koawin est ): 5.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-007
Octanol/air (Koa) model: 8.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-005
Mackay model : 3.04E-005
Octanol/air (Koa) model: 7E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.8755 E-12 cm3/molecule-sec
Half-Life = 3.720 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 44.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.2E-005 (Junge-Pankow, Mackay avg)
7E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.6 L/kg (MCI method)
Log Koc: 2.313 (MCI method)
Koc : 279.9 L/kg (Kow method)
Log Koc: 2.447 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec
Kb Half-Life at pH 8: 1.135 years
Kb Half-Life at pH 7: 11.347 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.558 (BCF = 36.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8681 days (HL = 0.1355 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.82)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.23 hours (1.093 days)
Half-Life from Model Lake : 393.6 hours (16.4 days)
Removal In Wastewater Treatment:
Total removal: 6.25 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.56 percent
Total to Air: 1.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.5 89.3 1000
Water 24.6 360 1000
Soil 70.7 720 1000
Sediment 0.239 3.24e+003 0
Persistence Time: 455 hr