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CAS Num: 069367-40-4
SMILES : O(C(OCC1(C)C)c(ccc(O)c2OCC)c2)C1
CHEM : Phenol, 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-ethoxy-
MOL FOR: C14 H20 O4
MOL WT : 252.31
------------------------------ 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) = 2.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 351.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.23E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000431 (Modified Grain method)
Subcooled liquid VP: 3.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00433 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.2
log Kow used: 2.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2598.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.44E-011 atm-m3/mole (3.49E-006 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: 6.694E-009 atm-m3/mole (6.782E-004 Pa-m3/mole)
VP: 3.23E-006 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (KowWin est)
Log Kaw used: -8.852 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0035
Biowin2 (Non-Linear Model) : 0.0025
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4104 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4276 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3965
Biowin6 (MITI Non-Linear Model): 0.2353
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4599
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): 0.00433 Pa (3.25E-005 mm Hg)
Log Koa (Koawin est ): 11.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000692
Octanol/air (Koa) model: 0.0578
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0244
Mackay model : 0.0525
Octanol/air (Koa) model: 0.822
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.8860 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.041 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0384 (Junge-Pankow, Mackay avg)
0.822 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 331.3 L/kg (MCI method)
Log Koc: 2.520 (MCI method)
Koc : 229.4 L/kg (Kow method)
Log Koc: 2.361 (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 = 1.333 (BCF = 21.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4346 days (HL = 0.03676 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.998 (BCF = 9.945)
Log BAF Arnot-Gobas method (upper trophic) = 0.998 (BAF = 9.945)
log Kow used: 2.52 (estimated)
Volatilization from Water:
Henry LC: 3.44E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.703E+007 hours (1.126E+006 days)
Half-Life from Model Lake : 2.949E+008 hours (1.229E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.15 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 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 0.000273 4.08 1000
Water 13.2 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.246 8.1e+003 0
Persistence Time: 1.76e+003 hr