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CAS Num: 000607-85-2
SMILES : O=C(OC(C)C)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 1-methylethyl 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00955 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27 (Modified Grain method)
BP (exp database): 238 deg C
Subcooled liquid VP: 0.0217 mm Hg (25 deg C, Mod-Grain method)
: 2.89 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 209.1
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 711.46 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 : 8.01E-006 atm-m3/mole (8.12E-001 Pa-m3/mole)
Group Method: 7.05E-009 atm-m3/mole (7.15E-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: 1.083E-005 atm-m3/mole (1.097E+000 Pa-m3/mole)
VP: 0.00955 mm Hg (source: MPBPVP)
WS: 209 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -3.485 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.995
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) : 0.5670
Biowin6 (MITI Non-Linear Model): 0.6632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3819
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): 2.89 Pa (0.0217 mm Hg)
Log Koa (Koawin est ): 6.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-006
Octanol/air (Koa) model: 2.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.75E-005
Mackay model : 8.29E-005
Octanol/air (Koa) model: 0.000194
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9594 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.780 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.02E-005 (Junge-Pankow, Mackay avg)
0.000194 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 246 L/kg (MCI method)
Log Koc: 2.391 (MCI method)
Koc : 928.6 L/kg (Kow method)
Log Koc: 2.968 (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 = 1.984 (BCF = 96.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2162 days (HL = 0.06079 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.387 (BCF = 24.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.387 (BAF = 24.39)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 8.01E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 99.49 hours (4.146 days)
Half-Life from Model Lake : 1198 hours (49.91 days)
Removal In Wastewater Treatment:
Total removal: 13.63 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.05 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.753 7.56 1000
Water 25.8 360 1000
Soil 73.2 720 1000
Sediment 0.288 3.24e+003 0
Persistence Time: 450 hr