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 Num: 056423-40-6
SMILES : O=C(OCc(cccc1)c1)C(CC)C
CHEM : Butanoic acid, 2-methyl-, phenylmethyl ester
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 3.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0168 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.24 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 51.02
log Kow used: 3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.104 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-005 atm-m3/mole (3.36E+000 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-001 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: 8.330E-005 atm-m3/mole (8.440E+000 Pa-m3/mole)
VP: 0.0168 mm Hg (source: MPBPVP)
WS: 51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (KowWin est)
Log Kaw used: -2.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.349
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9583
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9365 (weeks )
Biowin4 (Primary Survey Model) : 3.8042 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4689
Biowin6 (MITI Non-Linear Model): 0.5662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4426
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): 2.23 Pa (0.0167 mm Hg)
Log Koa (Koawin est ): 6.349
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-006
Octanol/air (Koa) model: 5.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-005
Mackay model : 0.000108
Octanol/air (Koa) model: 4.39E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5626 E-12 cm3/molecule-sec
Half-Life = 1.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.990 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.82E-005 (Junge-Pankow, Mackay avg)
4.39E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 652.4 L/kg (MCI method)
Log Koc: 2.815 (MCI method)
Koc : 608.7 L/kg (Kow method)
Log Koc: 2.784 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.865E-002 L/mol-sec
Kb Half-Life at pH 8: 164.885 days
Kb Half-Life at pH 7: 4.514 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.964 (BCF = 91.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4332 days (HL = 0.03688 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.189 (BAF = 15.47)
log Kow used: 3.48 (estimated)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 124.8 hours (5.2 days)
Half-Life from Model Lake : 1478 hours (61.57 days)
Removal In Wastewater Treatment:
Total removal: 12.89 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.38 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.14 30 1000
Water 24.4 360 1000
Soil 72.9 720 1000
Sediment 0.598 3.24e+003 0
Persistence Time: 471 hr