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CAS Num: 005694-72-4
SMILES : O(C(OC1CO)Cc(cccc2)c2)C1
CHEM : 1,3-Dioxolane-4-methanol, 2-(phenylmethyl)-
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 315.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00199 (Modified Grain method)
Subcooled liquid VP: 4.9E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00653 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6253
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43909 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-010 atm-m3/mole (1.18E-005 Pa-m3/mole)
Group Method: 3.22E-012 atm-m3/mole (3.27E-007 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: 6.131E-010 atm-m3/mole (6.212E-005 Pa-m3/mole)
VP: 1.5E-005 mm Hg (source: MPBPVP)
WS: 6.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -8.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3018
Biowin2 (Non-Linear Model) : 0.0425
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8597 (weeks )
Biowin4 (Primary Survey Model) : 3.6138 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3778
Biowin6 (MITI Non-Linear Model): 0.1965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0585
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): 0.00653 Pa (4.9E-005 mm Hg)
Log Koa (Koawin est ): 9.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000459
Octanol/air (Koa) model: 0.00216
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0163
Mackay model : 0.0354
Octanol/air (Koa) model: 0.147
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.6875 E-12 cm3/molecule-sec
Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.051 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0259 (Junge-Pankow, Mackay avg)
0.147 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.36 L/kg (MCI method)
Log Koc: 1.126 (MCI method)
Koc : 16.93 L/kg (Kow method)
Log Koc: 1.229 (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 = 0.481 (BCF = 3.026 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3568 days (HL = 0.04397 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.527 (BCF = 3.367)
Log BAF Arnot-Gobas method (upper trophic) = 0.527 (BAF = 3.367)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.034E+006 hours (2.931E+005 days)
Half-Life from Model Lake : 7.674E+007 hours (3.197E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00246 8.1 1000
Water 29 360 1000
Soil 71 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 652 hr