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CAS Num: 000118-56-9
SMILES : O=C(OC(CC(CC1(C)C)C)C1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester
MOL FOR: C16 H22 O3
MOL WT : 262.35
------------------------------ 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) = 6.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 355.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000373 (Modified Grain method)
BP (exp database): 163 @ 4 mm Hg deg C
Subcooled liquid VP: 2.49E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00332 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4195
log Kow used: 6.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9411 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 : 1.93E-005 atm-m3/mole (1.96E+000 Pa-m3/mole)
Group Method: 9.30E-009 atm-m3/mole (9.42E-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: 2.296E-006 atm-m3/mole (2.326E-001 Pa-m3/mole)
VP: 2.79E-006 mm Hg (source: MPBPVP)
WS: 0.419 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.16 (KowWin est)
Log Kaw used: -3.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7287
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6039 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5844 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5254
Biowin6 (MITI Non-Linear Model): 0.3263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1471
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00332 Pa (2.49E-005 mm Hg)
Log Koa (Koawin est ): 9.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000904
Octanol/air (Koa) model: 0.00045
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0316
Mackay model : 0.0674
Octanol/air (Koa) model: 0.0347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.8929 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.992 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0495 (Junge-Pankow, Mackay avg)
0.0347 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6778 L/kg (MCI method)
Log Koc: 3.831 (MCI method)
Koc : 2.714E+004 L/kg (Kow method)
Log Koc: 4.434 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec
Kb Half-Life at pH 8: 2.332 years
Kb Half-Life at pH 7: 23.323 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.733 (BCF = 5403 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1606 days (HL = 0.6908 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.365 (BAF = 231.9)
log Kow used: 6.16 (estimated)
Volatilization from Water:
Henry LC: 1.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 50.79 hours (2.116 days)
Half-Life from Model Lake : 689.9 hours (28.74 days)
Removal In Wastewater Treatment:
Total removal: 92.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.94 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.258 5.99 1000
Water 15.4 900 1000
Soil 78.7 1.8e+003 1000
Sediment 5.65 8.1e+003 0
Persistence Time: 1.1e+003 hr