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CAS Num: 079915-74-5
SMILES : Oc1ccccc1C(=O)OCCOC(C)C
CHEM : Benzoic acid, 2-hydroxy-, 2-(1-methylethoxy)ethyl ester
MOL FOR: C12 H16 O4
MOL WT : 224.26
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 320.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00556 (Modified Grain method)
Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)
: 0.0268 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 213.3
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1405 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-007 atm-m3/mole (1.26E-002 Pa-m3/mole)
Group Method: 1.51E-011 atm-m3/mole (1.53E-006 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: 5.769E-008 atm-m3/mole (5.845E-003 Pa-m3/mole)
VP: 4.17E-005 mm Hg (source: MPBPVP)
WS: 213 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -5.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5834
Biowin2 (Non-Linear Model) : 0.7995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8915 (weeks )
Biowin4 (Primary Survey Model) : 3.7831 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5363
Biowin6 (MITI Non-Linear Model): 0.5393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1767
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): 0.0268 Pa (0.000201 mm Hg)
Log Koa (Koawin est ): 8.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 8.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00403
Mackay model : 0.00888
Octanol/air (Koa) model: 0.00664
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9281 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.020 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00645 (Junge-Pankow, Mackay avg)
0.00664 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 200.1 L/kg (MCI method)
Log Koc: 2.301 (MCI method)
Koc : 534.4 L/kg (Kow method)
Log Koc: 2.728 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec
Kb Half-Life at pH 8: 97.540 days
Kb Half-Life at pH 7: 2.670 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.803 (BCF = 63.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3884 days (HL = 0.04089 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.206 (BCF = 16.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.206 (BAF = 16.07)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 1.25E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7016 hours (292.3 days)
Half-Life from Model Lake : 7.666E+004 hours (3194 days)
Removal In Wastewater Treatment:
Total removal: 8.34 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.19 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.564 8.04 1000
Water 24.2 360 1000
Soil 75 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 507 hr