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CAS Num: 006638-05-7
SMILES : COc1c(O)c(OC)cc(C)c1
CHEM :
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.002 (Modified Grain method)
VP (Pa, 25 deg C) : 0.267 (Modified Grain method)
Subcooled liquid VP: 0.0045 mm Hg (25 deg C, Mod-Grain method)
: 0.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2173
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5412.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.16E-009 atm-m3/mole (2.19E-004 Pa-m3/mole)
Group Method: 4.66E-007 atm-m3/mole (4.72E-002 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: 2.037E-007 atm-m3/mole (2.064E-002 Pa-m3/mole)
VP: 0.002 mm Hg (source: MPBPVP)
WS: 2.17E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -7.054 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1018
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6928 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7305 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7252
Biowin6 (MITI Non-Linear Model): 0.8006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5511
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): 0.6 Pa (0.0045 mm Hg)
Log Koa (Koawin est ): 8.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-006
Octanol/air (Koa) model: 0.000143
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000181
Mackay model : 0.0004
Octanol/air (Koa) model: 0.0113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.9352 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00029 (Junge-Pankow, Mackay avg)
0.0113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.4 L/kg (MCI method)
Log Koc: 2.109 (MCI method)
Koc : 141.1 L/kg (Kow method)
Log Koc: 2.150 (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 = 0.795 (BCF = 6.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3682 days (HL = 0.04283 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.580 (BCF = 3.806)
Log BAF Arnot-Gobas method (upper trophic) = 0.580 (BAF = 3.806)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 4.66E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1631 hours (67.95 days)
Half-Life from Model Lake : 1.79E+004 hours (745.8 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0658 1.27 1000
Water 23.4 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.19 8.1e+003 0
Persistence Time: 932 hr