SMILES : O=C(OCCCCC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, pentyl ester
CAS NUM: 002050-08-0
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 314.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000842 (Modified Grain method)
BP (exp database): 270 deg C
Subcooled liquid VP: 0.00362 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.94
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.372 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.41E-005 atm-m3/mole
Group Method: 8.48E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.218E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -3.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.809
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0468
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2339 (weeks )
Biowin4 (Primary Survey Model) : 4.0850 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7315
Biowin6 (MITI Non-Linear Model): 0.8410
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4136
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): 0.483 Pa (0.00362 mm Hg)
Log Koa (Koawin est ): 7.809
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-006
Octanol/air (Koa) model: 1.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000224
Mackay model : 0.000497
Octanol/air (Koa) model: 0.00126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8939 E-12 cm3/molecule-sec
Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.598 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000361 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1483
Log Koc: 3.171
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.817 (BCF = 656.7)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 94.1 hours (3.921 days)
Half-Life from Model Lake : 790.8 hours (32.95 days)
Removal In Wastewater Treatment:
Total removal: 59.84 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.00 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 15.2 1000
Water 21 360 1000
Soil 68.4 720 1000
Sediment 9.37 3.24e+003 0
Persistence Time: 507 hr