SMILES : O=C(OCCc(cccc1)c1)C(C)(C)C
CHEM : Propanoic acid, 2,2-dimethyl-, 2-phenylethyl ester
CAS NUM: 067662-96-8
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 269.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00743 (Modified Grain method)
Subcooled liquid VP: 0.00991 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.74
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.182 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.40E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.137E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -2.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8223
Biowin2 (Non-Linear Model) : 0.9919
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6186 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5620 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5458
Biowin6 (MITI Non-Linear Model): 0.5937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0802
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): 1.32 Pa (0.00991 mm Hg)
Log Koa (Koawin est ): 6.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27E-006
Octanol/air (Koa) model: 1.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.2E-005
Mackay model : 0.000182
Octanol/air (Koa) model: 9.29E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3338 E-12 cm3/molecule-sec
Half-Life = 1.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1087
Log Koc: 3.036
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 7.204E-003 L/mol-sec
Kb Half-Life at pH 8: 3.049 years
Kb Half-Life at pH 7: 30.485 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.329 (BCF = 213.5)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 4.4E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 32.86 hours (1.369 days)
Half-Life from Model Lake : 344.9 hours (14.37 days)
Removal In Wastewater Treatment:
Total removal: 28.41 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.43 percent
Total to Air: 1.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.13 30.8 1000
Water 14.9 900 1000
Soil 81 1.8e+003 1000
Sediment 2.98 8.1e+003 0
Persistence Time: 1.06e+003 hr