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CAS Number: 637-27-4
SMILES : O=C(Oc(cccc1)c1)CC
CHEM : Propanoic acid, phenyl ester
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)
MP (exp database): 20 deg C
BP (exp database): 211 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1265
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 839.48 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-005 atm-m3/mole (8.72E+000 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: 3.234E-005 atm-m3/mole (3.276E+000 Pa-m3/mole)
VP: 0.207 mm Hg (source: MPBPVP)
WS: 1.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -2.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.534
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9783
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0295 (weeks )
Biowin4 (Primary Survey Model) : 3.8649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7000
Biowin6 (MITI Non-Linear Model): 0.8437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6954
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): 25.5 Pa (0.191 mm Hg)
Log Koa (Koawin est ): 4.534
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-007
Octanol/air (Koa) model: 8.39E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.25E-006
Mackay model : 9.42E-006
Octanol/air (Koa) model: 6.72E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.4678 E-12 cm3/molecule-sec
Half-Life = 4.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.84E-006 (Junge-Pankow, Mackay avg)
6.72E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 102.3 L/kg (Kow method)
Log Koc: 2.010 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec
Kb Half-Life at pH 8: 7.278 days
Kb Half-Life at pH 7: 72.775 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.040 (BCF = 10.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4729 days (HL = 0.03366 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.762 (BCF = 5.779)
Log BAF Arnot-Gobas method (upper trophic) = 0.762 (BAF = 5.779)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 8.6E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.594 hours
Half-Life from Model Lake : 207.4 hours (8.642 days)
Removal In Wastewater Treatment:
Total removal: 6.50 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.16 percent
Total to Air: 4.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.15 104 1000
Water 24.6 360 1000
Soil 69.1 720 1000
Sediment 0.163 3.24e+003 0
Persistence Time: 415 hr