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CAS Num: 072845-85-3
SMILES : O(C(OC1)C(Cc(ccc(c2)C(C)C)c2)C)C1
CHEM : 1,3-Dioxolane, 2- 1-methyl-2- 4-(1-methylethyl)phenyl ethyl -
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000625 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0833 (Modified Grain method)
Subcooled liquid VP: 0.00138 mm Hg (25 deg C, Mod-Grain method)
: 0.184 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.722
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.834 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.19E-006 atm-m3/mole (8.30E-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: 2.496E-005 atm-m3/mole (2.529E+000 Pa-m3/mole)
VP: 0.000625 mm Hg (source: MPBPVP)
WS: 7.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -3.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0506
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5143 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0122
Biowin6 (MITI Non-Linear Model): 0.0284
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8684
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): 0.184 Pa (0.00138 mm Hg)
Log Koa (Koawin est ): 7.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-005
Octanol/air (Koa) model: 1.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000589
Mackay model : 0.0013
Octanol/air (Koa) model: 0.000887
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.9155 E-12 cm3/molecule-sec
Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.769 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000946 (Junge-Pankow, Mackay avg)
0.000887 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1297 L/kg (MCI method)
Log Koc: 3.113 (MCI method)
Koc : 1138 L/kg (Kow method)
Log Koc: 3.056 (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 = 2.427 (BCF = 267.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0447 days (HL = 1.108 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.558 (BCF = 361.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.558 (BAF = 361.6)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 8.19E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 111 hours (4.625 days)
Half-Life from Model Lake : 1339 hours (55.8 days)
Removal In Wastewater Treatment:
Total removal: 39.11 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.44 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.401 9.54 1000
Water 17.6 900 1000
Soil 80.7 1.8e+003 1000
Sediment 1.27 8.1e+003 0
Persistence Time: 1.05e+003 hr