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CAS Number: 41451-81-4
SMILES : CC=CC=CC=Cc1c(cc(c(c1C(=O))O)CC=C(C)C)O
CHEM :
MOL FOR: C19 H22 O3
MOL WT : 298.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.18E-008 (Modified Grain method)
Subcooled liquid VP: 1.94E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.59E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08557
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9672 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Quinone/Hydroquinone
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.35E-010 atm-m3/mole (8.46E-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: 2.124E-009 atm-m3/mole (2.153E-004 Pa-m3/mole)
VP: 4.63E-010 mm Hg (source: MPBPVP)
WS: 0.0856 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: -7.467 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2848
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8983 (weeks )
Biowin4 (Primary Survey Model) : 3.8938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3614
Biowin6 (MITI Non-Linear Model): 0.1077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1682
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): 2.59E-006 Pa (1.94E-008 mm Hg)
Log Koa (Koawin est ): 14.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16
Octanol/air (Koa) model: 38.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.977
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 301.2269 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 307.6869 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 25.566 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 25.029 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.314999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 50.364998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 33.463 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 32.766 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.983 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.901E+004 L/kg (MCI method)
Log Koc: 4.279 (MCI method)
Koc : 5.65E+004 L/kg (Kow method)
Log Koc: 4.752 (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 = 4.107 (BCF = 1.278e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2083 days (HL = 1.616 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.500 (BCF = 316)
Log BAF Arnot-Gobas method (upper trophic) = 2.715 (BAF = 518.9)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 8.35E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.211E+006 hours (5.047E+004 days)
Half-Life from Model Lake : 1.321E+007 hours (5.506E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.68 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.90 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 0.03 0.337 1000
Water 21.4 360 1000
Soil 69.2 720 1000
Sediment 9.38 3.24e+003 0
Persistence Time: 517 hr