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CAS Number: 69777-63-5
SMILES : O=C(c1ccc(cc1)OCCCCCCCCCC)Oc2ccc(cc2)CC(CC)C
CHEM : Benzoic acid, 4-(decyloxy)-, 4-(2-methylbutyl)phenyl ester, (S)-
MOL FOR: C28 H40 O3
MOL WT : 424.63
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 9.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.46E-007 (Modified Grain method)
Subcooled liquid VP: 5.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.55E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.404e-006
log Kow used: 9.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3846e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-005 atm-m3/mole (3.38E+000 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: 9.510E-005 atm-m3/mole (9.636E+000 Pa-m3/mole)
VP: 1.09E-009 mm Hg (source: MPBPVP)
WS: 6.4E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.98 (KowWin est)
Log Kaw used: -2.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.846
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0146
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5664 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7417 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4426
Biowin6 (MITI Non-Linear Model): 0.2944
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1617
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): 7.55E-006 Pa (5.66E-008 mm Hg)
Log Koa (Koawin est ): 12.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.398
Octanol/air (Koa) model: 1.72
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.935
Mackay model : 0.97
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.5519 E-12 cm3/molecule-sec
Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.590 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.952 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.196E+006 L/kg (MCI method)
Log Koc: 6.505 (MCI method)
Koc : 2.727E+006 L/kg (Kow method)
Log Koc: 6.436 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.562E-002 L/mol-sec
Kb Half-Life at pH 8: 175.826 days
Kb Half-Life at pH 7: 4.814 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.065 (BCF = 116.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5498 days (HL = 35.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.883 (BCF = 7.645)
Log BAF Arnot-Gobas method (upper trophic) = 3.794 (BAF = 6224)
log Kow used: 9.98 (estimated)
Volatilization from Water:
Henry LC: 3.33E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 38.33 hours (1.597 days)
Half-Life from Model Lake : 591 hours (24.62 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.154 5.18 1000
Water 14.9 900 1000
Soil 79.1 1.8e+003 1000
Sediment 5.88 8.1e+003 0
Persistence Time: 1.26e+003 hr