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CAS Num: 005468-06-4
SMILES : CC2OC(OC2C)Cc1ccccc1
CHEM : 1,3-Dioxolane, 4,5-dimethyl-2-(phenylmethyl)-
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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00707 (Modified Grain method)
VP (Pa, 25 deg C) : 0.942 (Modified Grain method)
Subcooled liquid VP: 0.00944 mm Hg (25 deg C, Mod-Grain method)
: 1.26 Pa (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) = 225.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-006 atm-m3/mole (4.27E-001 Pa-m3/mole)
Group Method: 6.58E-007 atm-m3/mole (6.67E-002 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: 6.890E-006 atm-m3/mole (6.981E-001 Pa-m3/mole)
VP: 0.00707 mm Hg (source: MPBPVP)
WS: 260 mg/L (source: WSKOWWIN)
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) : 0.1667
Biowin6 (MITI Non-Linear Model): 0.0426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1000
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): 1.26 Pa (0.00944 mm Hg)
Log Koa (Koawin est ): 6.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-006
Octanol/air (Koa) model: 6.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.61E-005
Mackay model : 0.000191
Octanol/air (Koa) model: 5.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.5493 E-12 cm3/molecule-sec
Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.201 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000138 (Junge-Pankow, Mackay avg)
5.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 238.5 L/kg (MCI method)
Log Koc: 2.377 (MCI method)
Koc : 162.1 L/kg (Kow method)
Log Koc: 2.210 (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 = 1.418 (BCF = 26.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5906 days (HL = 0.2567 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.508 (BCF = 32.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.508 (BAF = 32.21)
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: 194.2 hours (8.094 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 0.383 8.4 1000
Water 20.8 900 1000
Soil 78.6 1.8e+003 1000
Sediment 0.285 8.1e+003 0
Persistence Time: 976 hr