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CAS Number: 25612-59-3
SMILES : Cc1cc(cc2c1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
CHEM :
MOL FOR: C27 H40 O2
MOL WT : 396.62
------------------------------ 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) = 10.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.51E-008 (Modified Grain method)
Subcooled liquid VP: 1.43E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.91E-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): 6.914e-006
log Kow used: 10.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00019744 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-006 atm-m3/mole (3.31E-001 Pa-m3/mole)
Group Method: 6.89E-007 atm-m3/mole (6.99E-002 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: 1.985E-005 atm-m3/mole (2.011E+000 Pa-m3/mole)
VP: 2.63E-010 mm Hg (source: MPBPVP)
WS: 6.91E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.83 (KowWin est)
Log Kaw used: -3.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.704
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7319
Biowin2 (Non-Linear Model) : 0.4912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9591 (months )
Biowin4 (Primary Survey Model) : 3.1018 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1983
Biowin6 (MITI Non-Linear Model): 0.0357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5063
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): 1.91E-006 Pa (1.43E-008 mm Hg)
Log Koa (Koawin est ): 14.704
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57
Octanol/air (Koa) model: 124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 463.9385 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.599 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.987 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.049E+006 L/kg (MCI method)
Log Koc: 6.957 (MCI method)
Koc : 1.375E+007 L/kg (Kow method)
Log Koc: 7.138 (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 = 2.248 (BCF = 177.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2317 days (HL = 170.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.653 (BCF = 4.494)
Log BAF Arnot-Gobas method (upper trophic) = 4.048 (BAF = 1.117e+004)
log Kow used: 10.83 (estimated)
Volatilization from Water:
Henry LC: 6.89E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1694 hours (70.6 days)
Half-Life from Model Lake : 1.865E+004 hours (777.1 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00441 0.154 1000
Water 13.4 1.44e+003 1000
Soil 83.7 2.88e+003 1000
Sediment 2.87 1.3e+004 0
Persistence Time: 1.66e+003 hr