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CAS Num: 000094-13-3
SMILES : O=C(OCCC)c(ccc(O)c1)c1
CHEM : Benzoic acid, 4-hydroxy-, propyl 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) = 2.98
Log Kow (Exper. database match) = 3.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000307 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0409 (Modified Grain method)
MP (exp database): 97 deg C
Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)
: 0.205 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 529.3
log Kow used: 3.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 500 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 424.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.37E-009 atm-m3/mole (6.45E-004 Pa-m3/mole)
Group Method: 4.25E-009 atm-m3/mole (4.31E-004 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: 1.375E-007 atm-m3/mole (1.394E-002 Pa-m3/mole)
VP: 0.000307 mm Hg (source: MPBPVP)
WS: 529 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (exp database)
Log Kaw used: -6.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.624
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9517
Biowin2 (Non-Linear Model) : 0.9957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9975 (weeks )
Biowin4 (Primary Survey Model) : 3.8564 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7161
Biowin6 (MITI Non-Linear Model): 0.8344
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6793
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): 0.204 Pa (0.00153 mm Hg)
Log Koa (Koawin est ): 9.624
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-005
Octanol/air (Koa) model: 0.00103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000531
Mackay model : 0.00118
Octanol/air (Koa) model: 0.0763
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.0678 E-12 cm3/molecule-sec
Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.124 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000853 (Junge-Pankow, Mackay avg)
0.0763 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 286.6 L/kg (MCI method)
Log Koc: 2.457 (MCI method)
Koc : 510.3 L/kg (Kow method)
Log Koc: 2.708 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec
Kb Half-Life at pH 8: 4.305 years
Kb Half-Life at pH 7: 43.052 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.673 (BCF = 47.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3669 days (HL = 0.04297 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.194 (BCF = 15.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.194 (BAF = 15.62)
log Kow used: 3.04 (expkow database)
Volatilization from Water:
Henry LC: 4.25E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.849E+005 hours (7706 days)
Half-Life from Model Lake : 2.018E+006 hours (8.407E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.04 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0714 18.2 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.222 3.24e+003 0
Persistence Time: 746 hr