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CAS Number: 73987-12-9
SMILES : CC1COC(O1)C(C)Cc2ccc(cc2)C(C)C
CHEM : 4-methyl-2-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3-dioxolane
MOL FOR: C16 H24 O2
MOL WT : 248.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000318 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0424 (Modified Grain method)
Subcooled liquid VP: 0.000814 mm Hg (25 deg C, Mod-Grain method)
: 0.108 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.846
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.722 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-005 atm-m3/mole (1.10E+000 Pa-m3/mole)
Group Method: 1.54E-006 atm-m3/mole (1.56E-001 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: 3.652E-005 atm-m3/mole (3.700E+000 Pa-m3/mole)
VP: 0.000318 mm Hg (source: MPBPVP)
WS: 2.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -3.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.951
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0439
Biowin2 (Non-Linear Model) : 0.0020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4833 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3329 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0608
Biowin6 (MITI Non-Linear Model): 0.0136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7885
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): 0.109 Pa (0.000814 mm Hg)
Log Koa (Koawin est ): 7.951
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-005
Octanol/air (Koa) model: 2.19E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000997
Mackay model : 0.00221
Octanol/air (Koa) model: 0.00175
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.9135 E-12 cm3/molecule-sec
Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.022 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0016 (Junge-Pankow, Mackay avg)
0.00175 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2081 L/kg (MCI method)
Log Koc: 3.318 (MCI method)
Koc : 1942 L/kg (Kow method)
Log Koc: 3.288 (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 = 2.702 (BCF = 503.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2986 days (HL = 1.989 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.838 (BCF = 687.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.841 (BAF = 693.5)
log Kow used: 4.60 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 86.26 hours (3.594 days)
Half-Life from Model Lake : 1073 hours (44.72 days)
Removal In Wastewater Treatment:
Total removal: 61.30 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.52 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.345 8.04 1000
Water 17 900 1000
Soil 80.7 1.8e+003 1000
Sediment 2 8.1e+003 0
Persistence Time: 1.06e+003 hr