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CAS Number: 144841-11-2
SMILES : CC1CC2(C3(C(=CC(=O)C(C3(C)C)O2)C)O)OC1O
CHEM :
MOL FOR: C14 H20 O5
MOL WT : 268.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-006 (Modified Grain method)
Subcooled liquid VP: 2.71E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.62E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 169.9
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45423 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E-014 atm-m3/mole (2.50E-009 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: 2.701E-011 atm-m3/mole (2.737E-006 Pa-m3/mole)
VP: 1.3E-008 mm Hg (source: MPBPVP)
WS: 170 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -11.998 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4611
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0900 (months )
Biowin4 (Primary Survey Model) : 3.0881 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4635
Biowin6 (MITI Non-Linear Model): 0.0798
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3337
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): 3.61E-005 Pa (2.71E-007 mm Hg)
Log Koa (Koawin est ): 14.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.083
Octanol/air (Koa) model: 60
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.75
Mackay model : 0.869
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.1714 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.042 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.81 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 27.45 L/kg (Kow method)
Log Koc: 1.439 (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 v3.01):
Log BCF from regression-based method = 1.244 (BCF = 17.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8129 days (HL = 0.1538 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.248 (BCF = 17.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.248 (BAF = 17.7)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.898E+010 hours (1.624E+009 days)
Half-Life from Model Lake : 4.253E+011 hours (1.772E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 1.09e-006 1.92 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr