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CAS Number: 479-88-9
SMILES : Cc1c(cc(c(c1O)C(=O)C(C)C)OC)OC
CHEM :
MOL FOR: C13 H18 O4
MOL WT : 238.29
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000866 (Modified Grain method)
Subcooled liquid VP: 5.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00743 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 89.96
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3235.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.75E-009 atm-m3/mole (8.86E-004 Pa-m3/mole)
Group Method: 2.94E-009 atm-m3/mole (2.98E-004 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: 2.262E-008 atm-m3/mole (2.292E-003 Pa-m3/mole)
VP: 6.49E-006 mm Hg (source: MPBPVP)
WS: 90 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -6.446 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0752
Biowin2 (Non-Linear Model) : 0.9943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5154 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5763
Biowin6 (MITI Non-Linear Model): 0.5048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0704
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): 0.00743 Pa (5.57E-005 mm Hg)
Log Koa (Koawin est ): 10.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000404
Octanol/air (Koa) model: 0.00267
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0144
Mackay model : 0.0313
Octanol/air (Koa) model: 0.176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.4510 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.628 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0228 (Junge-Pankow, Mackay avg)
0.176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 141.9 L/kg (MCI method)
Log Koc: 2.152 (MCI method)
Koc : 2427 L/kg (Kow method)
Log Koc: 3.385 (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 = 1.449 (BCF = 28.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1182 days (HL = 0.07618 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.482 (BCF = 30.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.482 (BAF = 30.36)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 8.75E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.033E+005 hours (4304 days)
Half-Life from Model Lake : 1.127E+006 hours (4.696E+004 days)
Removal In Wastewater Treatment:
Total removal: 15.25 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.04 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 0.0336 1.26 1000
Water 19.5 900 1000
Soil 80.3 1.8e+003 1000
Sediment 0.171 8.1e+003 0
Persistence Time: 1.19e+003 hr