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CAS Num: 000087-20-7
SMILES : O=C(OCCC(C)C)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000651 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0868 (Modified Grain method)
BP (exp database): 278 deg C
Subcooled liquid VP: 0.0023 mm Hg (25 deg C, Mod-Grain method)
: 0.307 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.89
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 145 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.335 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 : 1.41E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)
Group Method: 1.02E-008 atm-m3/mole (1.03E-003 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: 8.149E-006 atm-m3/mole (8.257E-001 Pa-m3/mole)
VP: 0.000651 mm Hg (source: MPBPVP)
WS: 21.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -3.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.729
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9384
Biowin2 (Non-Linear Model) : 0.9936
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9355 (weeks )
Biowin4 (Primary Survey Model) : 3.8159 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5824
Biowin6 (MITI Non-Linear Model): 0.6741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4339
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): 0.307 Pa (0.0023 mm Hg)
Log Koa (Koawin est ): 7.729
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-006
Octanol/air (Koa) model: 1.32E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000353
Mackay model : 0.000782
Octanol/air (Koa) model: 0.00105
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.8855 E-12 cm3/molecule-sec
Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000568 (Junge-Pankow, Mackay avg)
0.00105 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 816.9 L/kg (MCI method)
Log Koc: 2.912 (MCI method)
Koc : 3235 L/kg (Kow method)
Log Koc: 3.510 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.632 (BCF = 429 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9379 days (HL = 0.1154 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 49.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.690 (BAF = 49.01)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 61.4 hours (2.558 days)
Half-Life from Model Lake : 790.8 hours (32.95 days)
Removal In Wastewater Treatment:
Total removal: 55.71 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 54.87 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.35 15.2 1000
Water 24 360 1000
Soil 73.9 720 1000
Sediment 0.713 3.24e+003 0
Persistence Time: 462 hr