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CAS Number: 70080-82-9
SMILES : CC1Cc2cc(c(c(c2CO1)O)C)OC
CHEM :
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.91E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00522 (Modified Grain method)
Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method)
: 0.0294 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 643.2
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3225.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.05E-010 atm-m3/mole (3.09E-005 Pa-m3/mole)
Group Method: 2.08E-010 atm-m3/mole (2.11E-005 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: 1.666E-008 atm-m3/mole (1.688E-003 Pa-m3/mole)
VP: 3.91E-005 mm Hg (source: MPBPVP)
WS: 643 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -7.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.684
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6581
Biowin2 (Non-Linear Model) : 0.7177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5788 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5173 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3050
Biowin6 (MITI Non-Linear Model): 0.1551
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1216
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): 0.0295 Pa (0.000221 mm Hg)
Log Koa (Koawin est ): 10.684
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000102
Octanol/air (Koa) model: 0.0119
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00366
Mackay model : 0.00808
Octanol/air (Koa) model: 0.487
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 222.6749 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.576 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00587 (Junge-Pankow, Mackay avg)
0.487 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 467.2 L/kg (MCI method)
Log Koc: 2.669 (MCI method)
Koc : 393.5 L/kg (Kow method)
Log Koc: 2.595 (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 = 1.498 (BCF = 31.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3486 days (HL = 0.04482 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.144 (BCF = 13.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.144 (BAF = 13.95)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.062E+006 hours (1.693E+005 days)
Half-Life from Model Lake : 4.431E+007 hours (1.846E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.20 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.09 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 0.00155 1.15 1000
Water 12.8 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.332 8.1e+003 0
Persistence Time: 1.75e+003 hr