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CAS Number: 21300-07-2
SMILES : COc1ccc(o1)C=O
CHEM :
MOL FOR: C6 H6 O3
MOL WT : 126.11
------------------------------ 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) = 0.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 187.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.672 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 89.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.581e+004
log Kow used: 0.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31336 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.93E-007 atm-m3/mole (8.03E-002 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: 7.053E-006 atm-m3/mole (7.146E-001 Pa-m3/mole)
VP: 0.672 mm Hg (source: MPBPVP)
WS: 1.58E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (KowWin est)
Log Kaw used: -4.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.399
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1040
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8847 (weeks )
Biowin4 (Primary Survey Model) : 3.9395 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9604
Biowin6 (MITI Non-Linear Model): 0.9612
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8662
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): 81.5 Pa (0.611 mm Hg)
Log Koa (Koawin est ): 5.399
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.68E-008
Octanol/air (Koa) model: 6.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-006
Mackay model : 2.95E-006
Octanol/air (Koa) model: 4.92E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 164.7948 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.779 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.14E-006 (Junge-Pankow, Mackay avg)
4.92E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.898 L/kg (MCI method)
Log Koc: 0.591 (MCI method)
Koc : 17.99 L/kg (Kow method)
Log Koc: 1.255 (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) = -0.9820 days (HL = 0.1042 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.201 (BCF = 1.588)
Log BAF Arnot-Gobas method (upper trophic) = 0.201 (BAF = 1.588)
log Kow used: 0.91 (estimated)
Volatilization from Water:
Henry LC: 7.93E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 830.3 hours (34.59 days)
Half-Life from Model Lake : 9152 hours (381.3 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.223 1.56 1000
Water 44.3 360 1000
Soil 55.3 720 1000
Sediment 0.0884 3.24e+003 0
Persistence Time: 352 hr