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CAS Num: 002568-25-4
SMILES : O(CC(O1)C)C1c(cccc2)c2
CHEM : 1,3-Dioxolane, 4-methyl-2-phenyl-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 240.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0448 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2119
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2186.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.39E-006 atm-m3/mole (2.42E-001 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: 4.568E-006 atm-m3/mole (4.629E-001 Pa-m3/mole)
VP: 0.0448 mm Hg (source: MPBPVP)
WS: 2.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -4.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1027
Biowin2 (Non-Linear Model) : 0.0123
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
Biowin4 (Primary Survey Model) : 3.5962 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2905
Biowin6 (MITI Non-Linear Model): 0.1916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0644
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): 5.73 Pa (0.043 mm Hg)
Log Koa (Koawin est ): 5.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.23E-007
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.89E-005
Mackay model : 4.19E-005
Octanol/air (Koa) model: 1.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.1382 E-12 cm3/molecule-sec
Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.547 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.04E-005 (Junge-Pankow, Mackay avg)
1.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.57 L/kg (MCI method)
Log Koc: 1.912 (MCI method)
Koc : 50.86 L/kg (Kow method)
Log Koc: 1.706 (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 v3.00):
Log BCF from regression-based method = 0.818 (BCF = 6.578 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2764 days (HL = 0.05291 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.635 (BCF = 4.317)
Log BAF Arnot-Gobas method (upper trophic) = 0.635 (BAF = 4.317)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 2.39E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 315.2 hours (13.13 days)
Half-Life from Model Lake : 3546 hours (147.8 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 11.1 1000
Water 28.6 360 1000
Soil 70.2 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 438 hr