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CAS Number: 128489-04-3
SMILES : COc1c(ccc(c1)C2CC(=C)CCO2)O
CHEM :
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ 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) = 2.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00234 (Modified Grain method)
Subcooled liquid VP: 0.000108 mm Hg (25 deg C, Mod-Grain method)
: 0.0144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 134.6
log Kow used: 2.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2566.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-010 atm-m3/mole (5.23E-005 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: 3.790E-008 atm-m3/mole (3.840E-003 Pa-m3/mole)
VP: 1.76E-005 mm Hg (source: MPBPVP)
WS: 135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.82 (KowWin est)
Log Kaw used: -7.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5430
Biowin2 (Non-Linear Model) : 0.4033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7020 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6370 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4046
Biowin6 (MITI Non-Linear Model): 0.3273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0023
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): 0.0144 Pa (0.000108 mm Hg)
Log Koa (Koawin est ): 10.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000208
Octanol/air (Koa) model: 0.00769
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00747
Mackay model : 0.0164
Octanol/air (Koa) model: 0.381
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.4731 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0119 (Junge-Pankow, Mackay avg)
0.381 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 928.8 L/kg (MCI method)
Log Koc: 2.968 (MCI method)
Koc : 414.1 L/kg (Kow method)
Log Koc: 2.617 (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 = 1.526 (BCF = 33.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1612 days (HL = 0.06899 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.294 (BCF = 19.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.294 (BAF = 19.66)
log Kow used: 2.82 (estimated)
Volatilization from Water:
Henry LC: 5.16E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.684E+006 hours (7.017E+004 days)
Half-Life from Model Lake : 1.837E+007 hours (7.655E+005 days)
Removal In Wastewater Treatment:
Total removal: 4.42 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 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 0.00373 2.06 1000
Water 12.1 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.624 8.1e+003 0
Persistence Time: 1.77e+003 hr