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CAS Number: 62023-90-9
SMILES : Cc1c(ccc2c1CCc3c2c(c(c(c3)O)C)C=C)O
CHEM :
MOL FOR: C18 H18 O2
MOL WT : 266.34
------------------------------ 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) = 5.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.47E-007 (Modified Grain method)
Subcooled liquid VP: 7.33E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.78E-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): 0.06611
log Kow used: 5.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9209 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-012 atm-m3/mole (1.52E-007 Pa-m3/mole)
Group Method: 6.14E-013 atm-m3/mole (6.23E-008 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: 9.807E-009 atm-m3/mole (9.937E-004 Pa-m3/mole)
VP: 1.85E-009 mm Hg (source: MPBPVP)
WS: 0.0661 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.78 (KowWin est)
Log Kaw used: -10.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0710
Biowin2 (Non-Linear Model) : 0.9662
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4239 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2687 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0630
Biowin6 (MITI Non-Linear Model): 0.0331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4965
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): 9.77E-006 Pa (7.33E-008 mm Hg)
Log Koa (Koawin est ): 15.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.307
Octanol/air (Koa) model: 2.41E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.917
Mackay model : 0.961
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 169.8569 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.756 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.939 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.4E+005 L/kg (MCI method)
Log Koc: 5.380 (MCI method)
Koc : 2.857E+004 L/kg (Kow method)
Log Koc: 4.456 (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 = 3.478 (BCF = 3003 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5856 days (HL = 0.02596 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.057 (BCF = 11.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.057 (BAF = 11.4)
log Kow used: 5.78 (estimated)
Volatilization from Water:
Henry LC: 6.14E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.556E+009 hours (6.484E+007 days)
Half-Life from Model Lake : 1.698E+010 hours (7.074E+008 days)
Removal In Wastewater Treatment:
Total removal: 90.94 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.18 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 4.24e-005 1.35 1000
Water 4.15 900 1000
Soil 53.1 1.8e+003 1000
Sediment 42.8 8.1e+003 0
Persistence Time: 3.09e+003 hr