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CAS Number: 94442-17-8
SMILES : O=C(C1=CCC(c2cccc(c2)C(CCC)C)(C=C1)CCC)O
CHEM : Benzoic acid, 4-propyl-, 4-(2-methylbutyl)phenyl ester, (S)-
MOL FOR: C21 H28 O2
MOL WT : 312.46
------------------------------ 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) = 7.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.28E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.71E-006 (Modified Grain method)
Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000264 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.008937
log Kow used: 7.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0060017 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-007 atm-m3/mole (2.59E-002 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: 3.349E-006 atm-m3/mole (3.393E-001 Pa-m3/mole)
VP: 7.28E-008 mm Hg (source: MPBPVP)
WS: 0.00894 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.56 (KowWin est)
Log Kaw used: -4.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5422
Biowin2 (Non-Linear Model) : 0.1266
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5605 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2917
Biowin6 (MITI Non-Linear Model): 0.1072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2498
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): 0.000264 Pa (1.98E-006 mm Hg)
Log Koa (Koawin est ): 12.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0114
Octanol/air (Koa) model: 0.851
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.291
Mackay model : 0.476
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.3721 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.486 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.384 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.244E+004 L/kg (MCI method)
Log Koc: 4.720 (MCI method)
Koc : 2.175E+004 L/kg (Kow method)
Log Koc: 4.337 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6462 days (HL = 44.28 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.196 (BCF = 1571)
Log BAF Arnot-Gobas method (upper trophic) = 5.947 (BAF = 8.86e+005)
log Kow used: 7.56 (estimated)
Volatilization from Water:
Henry LC: 2.56E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4044 hours (168.5 days)
Half-Life from Model Lake : 4.427E+004 hours (1845 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.0668 1.89 1000
Water 14 900 1000
Soil 70.8 1.8e+003 1000
Sediment 15.1 8.1e+003 0
Persistence Time: 1.27e+003 hr