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CAS Num: 002315-68-6
SMILES : O=C(OCCC)c(cccc1)c1
CHEM : Benzoic acid, propyl ester
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.81
Log Kow (Exper. database match) = 3.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.60 (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): -51.6 deg C
BP (exp database): 211 deg C
VP (exp database): 1.36E-01 mm Hg (1.81E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 176
log Kow used: 3.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 351 mg/L (25 deg C)
Exper. Ref: KUHNE,R ET AL. (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 355.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-005 atm-m3/mole (6.20E+000 Pa-m3/mole)
Group Method: 3.46E-005 atm-m3/mole (3.50E+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: 2.541E-004 atm-m3/mole (2.575E+001 Pa-m3/mole)
VP: 0.207 mm Hg (source: MPBPVP)
WS: 176 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (exp database)
Log Kaw used: -2.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.612
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9716
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9985 (weeks )
Biowin4 (Primary Survey Model) : 3.8447 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7077
Biowin6 (MITI Non-Linear Model): 0.8469
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7214
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): 18.1 Pa (0.136 mm Hg)
Log Koa (Koawin est ): 5.612
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-007
Octanol/air (Koa) model: 1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-006
Mackay model : 1.32E-005
Octanol/air (Koa) model: 8.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7845 E-12 cm3/molecule-sec
Half-Life = 2.826 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.915 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.61E-006 (Junge-Pankow, Mackay avg)
8.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 223.1 L/kg (MCI method)
Log Koc: 2.349 (MCI method)
Koc : 334.5 L/kg (Kow method)
Log Koc: 2.524 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.653 (BCF = 44.98 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1991 days (HL = 0.06322 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.322 (BCF = 21)
Log BAF Arnot-Gobas method (upper trophic) = 1.322 (BAF = 21)
log Kow used: 3.01 (expkow database)
Volatilization from Water:
Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.99 hours
Half-Life from Model Lake : 358.3 hours (14.93 days)
Removal In Wastewater Treatment:
Total removal: 7.49 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.59 percent
Total to Air: 1.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.04 67.8 1000
Water 24.4 360 1000
Soil 71.4 720 1000
Sediment 0.252 3.24e+003 0
Persistence Time: 451 hr