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CAS Number: 15687-27-1
SMILES : O=C(O)C(c(ccc(c1)CC(C)C)c1)C
CHEM : Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.79
Log Kow (Exper. database match) = 3.97
Exper. Ref: AVDEEF,A (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000186 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0248 (Modified Grain method)
MP (exp database): 76 deg C
Subcooled liquid VP: 0.000567 mm Hg (25 deg C, Mod-Grain method)
: 0.0756 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.05
log Kow used: 3.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 21 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.974 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-007 atm-m3/mole (1.54E-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: 1.230E-006 atm-m3/mole (1.246E-001 Pa-m3/mole)
VP: 0.000186 mm Hg (source: MPBPVP)
WS: 41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (exp database)
Log Kaw used: -5.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8314
Biowin2 (Non-Linear Model) : 0.8672
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9582 (weeks )
Biowin4 (Primary Survey Model) : 3.7986 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1976
Biowin6 (MITI Non-Linear Model): 0.1521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0334
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): 0.0756 Pa (0.000567 mm Hg)
Log Koa (Koawin est ): 9.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.97E-005
Octanol/air (Koa) model: 0.000369
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00143
Mackay model : 0.00316
Octanol/air (Koa) model: 0.0287
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8423 E-12 cm3/molecule-sec
Half-Life = 0.903 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.838 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0023 (Junge-Pankow, Mackay avg)
0.0287 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 422.2 L/kg (MCI method)
Log Koc: 2.626 (MCI method)
Koc : 224.7 L/kg (Kow method)
Log Koc: 2.352 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2729 days (HL = 1.875 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.640 (BCF = 436.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.641 (BAF = 437)
log Kow used: 3.97 (expkow database)
Volatilization from Water:
Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5534 hours (230.6 days)
Half-Life from Model Lake : 6.049E+004 hours (2520 days)
Removal In Wastewater Treatment:
Total removal: 28.72 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.40 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 1.01 21.7 1000
Water 21.9 360 1000
Soil 76.7 720 1000
Sediment 0.375 3.24e+003 0
Persistence Time: 554 hr