This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 87-18-3
SMILES : O=C(Oc(ccc(c1)C(C)(C)C)c1)c(c(O)ccc2)c2
CHEM : Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl ester
MOL FOR: C17 H18 O3
MOL WT : 270.33
------------------------------ 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) = 5.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000397 (Modified Grain method)
MP (exp database): 62.0 deg C
Subcooled liquid VP: 6.59E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000879 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8844
log Kow used: 5.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7172 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 : 4.34E-006 atm-m3/mole (4.40E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.199E-006 atm-m3/mole (1.214E-001 Pa-m3/mole)
VP: 2.98E-006 mm Hg (source: MPBPVP)
WS: 0.884 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.73 (KowWin est)
Log Kaw used: -3.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7249
Biowin2 (Non-Linear Model) : 0.9195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5862 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5729 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4505
Biowin6 (MITI Non-Linear Model): 0.2838
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2477
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): 0.000879 Pa (6.59E-006 mm Hg)
Log Koa (Koawin est ): 9.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00341
Octanol/air (Koa) model: 0.000743
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.11
Mackay model : 0.215
Octanol/air (Koa) model: 0.0561
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.1780 E-12 cm3/molecule-sec
Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.162 (Junge-Pankow, Mackay avg)
0.0561 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.242E+004 L/kg (MCI method)
Log Koc: 4.094 (MCI method)
Koc : 1.57E+004 L/kg (Kow method)
Log Koc: 4.196 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec
Kb Half-Life at pH 8: 30.275 days
Kb Half-Life at pH 7: 302.749 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.448 (BCF = 2802 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0099 days (HL = 1.023 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)
log Kow used: 5.73 (estimated)
Volatilization from Water:
Henry LC: 4.34E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 223.5 hours (9.312 days)
Half-Life from Model Lake : 2576 hours (107.3 days)
Removal In Wastewater Treatment:
Total removal: 90.58 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.81 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 0.278 7.51 1000
Water 15.1 900 1000
Soil 74 1.8e+003 1000
Sediment 10.6 8.1e+003 0
Persistence Time: 1.18e+003 hr