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CAS Number: 62499-27-8
SMILES : O(c1ccc(cc1)CO)C2OC(C(O)C(O)C2O)CO
CHEM :
MOL FOR: C13 H18 O7
MOL WT : 286.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.98E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.31E-011 (Modified Grain method)
Subcooled liquid VP: 3.48E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.64E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.38e+005
log Kow used: -1.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.64E-017 atm-m3/mole (4.70E-012 Pa-m3/mole)
Group Method: 1.69E-028 atm-m3/mole (1.71E-023 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: 6.299E-019 atm-m3/mole (6.383E-014 Pa-m3/mole)
VP: 3.98E-013 mm Hg (source: MPBPVP)
WS: 2.38E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.41 (KowWin est)
Log Kaw used: -14.722 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.312
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1895
Biowin2 (Non-Linear Model) : 0.9661
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2996 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1493 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9517
Biowin6 (MITI Non-Linear Model): 0.6537
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2549
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.64E-009 Pa (3.48E-011 mm Hg)
Log Koa (Koawin est ): 13.312
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 647
Octanol/air (Koa) model: 5.04
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.6435 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25 L/kg (MCI method)
Log Koc: 1.398 (MCI method)
Koc : 0.1939 L/kg (Kow method)
Log Koc: -0.712 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7179 days (HL = 0.001915 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.41 (estimated)
Volatilization from Water:
Henry LC: 4.64E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.135E+013 hours (8.896E+011 days)
Half-Life from Model Lake : 2.329E+014 hours (9.704E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 5.13e-005 2.8 1000
Water 24.4 208 1000
Soil 75.5 416 1000
Sediment 0.0647 1.87e+003 0
Persistence Time: 432 hr