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CAS Num: 052514-67-7
SMILES : O1C(c2cc(OCC)c(O)cc2)OC(C)(C)CC1C
CHEM :
MOL FOR: C15 H22 O4
MOL WT : 266.34
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 359.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000231 (Modified Grain method)
Subcooled liquid VP: 1.99E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00265 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.82
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 830.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.57E-011 atm-m3/mole (4.63E-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: 1.031E-008 atm-m3/mole (1.044E-003 Pa-m3/mole)
VP: 1.73E-006 mm Hg (source: MPBPVP)
WS: 58.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -8.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0102
Biowin2 (Non-Linear Model) : 0.0020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3794 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4074 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3479
Biowin6 (MITI Non-Linear Model): 0.1267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3800
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): 0.00265 Pa (1.99E-005 mm Hg)
Log Koa (Koawin est ): 11.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00113
Octanol/air (Koa) model: 0.115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0392
Mackay model : 0.0829
Octanol/air (Koa) model: 0.902
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.2318 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.881 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0611 (Junge-Pankow, Mackay avg)
0.902 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 531.6 L/kg (MCI method)
Log Koc: 2.726 (MCI method)
Koc : 391.6 L/kg (Kow method)
Log Koc: 2.593 (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 = 1.609 (BCF = 40.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1808 days (HL = 0.06595 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.319 (BCF = 20.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.319 (BAF = 20.82)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 4.57E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.091E+007 hours (8.712E+005 days)
Half-Life from Model Lake : 2.281E+008 hours (9.504E+006 days)
Removal In Wastewater Treatment:
Total removal: 5.21 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 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 0.000362 3.76 1000
Water 12.5 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.366 8.1e+003 0
Persistence Time: 1.79e+003 hr