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CAS Number: 70955-71-4
SMILES : Oc3ccc(cc3OC)C(C2)C1C(C)(C)C2CC1
CHEM : Phenol, 2-methoxy-, reaction products with 2,2-dimethyl-3-methylenebi
cyclo[2.2.1]heptane, hydrogenated
MOL FOR: C16 H22 O2
MOL WT : 246.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.87E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000916 (Modified Grain method)
Subcooled liquid VP: 5.83E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00777 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.572
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6215 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.86E-008 atm-m3/mole (6.95E-003 Pa-m3/mole)
Group Method: 2.23E-007 atm-m3/mole (2.26E-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: 1.417E-006 atm-m3/mole (1.435E-001 Pa-m3/mole)
VP: 6.87E-006 mm Hg (source: MPBPVP)
WS: 1.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: -5.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7487
Biowin2 (Non-Linear Model) : 0.8207
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3661 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3872 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4065
Biowin6 (MITI Non-Linear Model): 0.2237
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1269
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): 0.00777 Pa (5.83E-005 mm Hg)
Log Koa (Koawin est ): 10.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000386
Octanol/air (Koa) model: 0.00728
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0137
Mackay model : 0.03
Octanol/air (Koa) model: 0.368
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.9751 E-12 cm3/molecule-sec
Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.919 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0218 (Junge-Pankow, Mackay avg)
0.368 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.879E+004 L/kg (MCI method)
Log Koc: 4.274 (MCI method)
Koc : 7401 L/kg (Kow method)
Log Koc: 3.869 (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 = 2.910 (BCF = 813 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2848 days (HL = 1.927 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.860 (BCF = 724.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.867 (BAF = 735.6)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 2.23E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4122 hours (171.8 days)
Half-Life from Model Lake : 4.51E+004 hours (1879 days)
Removal In Wastewater Treatment:
Total removal: 75.01 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.35 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 0.181 5.84 1000
Water 13.7 900 1000
Soil 71.3 1.8e+003 1000
Sediment 14.8 8.1e+003 0
Persistence Time: 1.31e+003 hr