SMILES : O(C(OC1C)C(c(cccc2)c2)C)C1
CHEM : 1,3-Dioxolane, 4-methyl-2-(1-phenylethyl)-
CAS NUM: 067634-23-5
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 264.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0107 (Modified Grain method)
Subcooled liquid VP: 0.0124 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): 259.6
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 361.83 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.21E-006 atm-m3/mole
Group Method: 3.88E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.043E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -3.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.414
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1441
Biowin2 (Non-Linear Model) : 0.0147
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7041 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4872 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2199
Biowin6 (MITI Non-Linear Model): 0.0863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2190
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): 1.65 Pa (0.0124 mm Hg)
Log Koa (Koawin est ): 6.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-006
Octanol/air (Koa) model: 6.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-005
Mackay model : 0.000145
Octanol/air (Koa) model: 5.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.7369 E-12 cm3/molecule-sec
Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.801 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 49.55
Log Koc: 1.695
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 = 1.343 (BCF = 22.03)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 4.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 293.3 hours (12.22 days)
Half-Life from Model Lake : 2235 hours (93.14 days)
Removal In Wastewater Treatment:
Total removal: 3.83 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.49 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.443 9.6 1000
Water 21.7 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.236 8.1e+003 0
Persistence Time: 956 hr