SMILES : O(C(OC1)C(c(cccc2)c2)C)C1
CHEM : 1,3-Dioxolane, 2-(1-phenylethyl)-
CAS NUM: 004362-22-5
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 2.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 252.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0235 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 692.1
log Kow used: 2.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1108.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.17E-006 atm-m3/mole
Group Method: 1.65E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.963E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (KowWin est)
Log Kaw used: -3.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.127
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1507
Biowin2 (Non-Linear Model) : 0.0179
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7351 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5075 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2685
Biowin6 (MITI Non-Linear Model): 0.1669
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2989
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): 3.08 Pa (0.0231 mm Hg)
Log Koa (Koawin est ): 6.127
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.74E-007
Octanol/air (Koa) model: 3.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.52E-005
Mackay model : 7.79E-005
Octanol/air (Koa) model: 2.63E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.7388 E-12 cm3/molecule-sec
Half-Life = 0.492 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.904 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.65E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 30.6
Log Koc: 1.486
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.021 (BCF = 10.51)
log Kow used: 2.24 (estimated)
Volatilization from Water:
Henry LC: 3.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 373.8 hours (15.57 days)
Half-Life from Model Lake : 2817 hours (117.4 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.44 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.597 11.8 1000
Water 26.7 900 1000
Soil 72.6 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 861 hr