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CAS Number: 68683-31-8
SMILES : O=C(OC(C)COCC(O)C)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 2-(2-hydroxypropoxy)-1-methylethyl ester
MOL FOR: C13 H18 O5
MOL WT : 254.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.39E-005 (Modified Grain method)
Subcooled liquid VP: 1.75E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000233 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3709
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45324 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 : 6.05E-012 atm-m3/mole (6.13E-007 Pa-m3/mole)
Group Method: 4.06E-016 atm-m3/mole (4.11E-011 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: 1.615E-011 atm-m3/mole (1.636E-006 Pa-m3/mole)
VP: 1.79E-007 mm Hg (source: MPBPVP)
WS: 3.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -9.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.797
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7278
Biowin2 (Non-Linear Model) : 0.8884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9851 (weeks )
Biowin4 (Primary Survey Model) : 3.8692 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5574
Biowin6 (MITI Non-Linear Model): 0.5486
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1436
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): 0.000233 Pa (1.75E-006 mm Hg)
Log Koa (Koawin est ): 11.797
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0129
Octanol/air (Koa) model: 0.154
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.317
Mackay model : 0.507
Octanol/air (Koa) model: 0.925
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.1806 E-12 cm3/molecule-sec
Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.412 (Junge-Pankow, Mackay avg)
0.925 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.14 L/kg (MCI method)
Log Koc: 1.449 (MCI method)
Koc : 54.41 L/kg (Kow method)
Log Koc: 1.736 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec
Kb Half-Life at pH 8: 282.672 days
Kb Half-Life at pH 7: 7.739 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.857 (BCF = 7.192 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0400 days (HL = 0.00912 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.476 (BCF = 2.994)
Log BAF Arnot-Gobas method (upper trophic) = 0.476 (BAF = 2.994)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 6.05E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.543E+008 hours (6.43E+006 days)
Half-Life from Model Lake : 1.683E+009 hours (7.015E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 0.000182 4.49 1000
Water 24.7 360 1000
Soil 75.2 720 1000
Sediment 0.0743 3.24e+003 0
Persistence Time: 691 hr