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CAS Number: 21730-88-1
SMILES : Cc1ccc(cc1)C2(CCC(C2(C)C)O)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00181 (Modified Grain method)
Subcooled liquid VP: 5.9E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00787 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.09
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.93 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.69E-007 atm-m3/mole (7.79E-002 Pa-m3/mole)
Group Method: 1.31E-007 atm-m3/mole (1.33E-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: 3.232E-007 atm-m3/mole (3.275E-002 Pa-m3/mole)
VP: 1.36E-005 mm Hg (source: MPBPVP)
WS: 12.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -4.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4891
Biowin2 (Non-Linear Model) : 0.1367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3775 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2868 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4864
Biowin6 (MITI Non-Linear Model): 0.3131
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8924
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): 0.00787 Pa (5.9E-005 mm Hg)
Log Koa (Koawin est ): 9.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000381
Octanol/air (Koa) model: 0.000349
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0136
Mackay model : 0.0296
Octanol/air (Koa) model: 0.0272
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.2676 E-12 cm3/molecule-sec
Half-Life = 0.701 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0216 (Junge-Pankow, Mackay avg)
0.0272 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1341 L/kg (MCI method)
Log Koc: 3.127 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.737 (BCF = 545.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3436 days (HL = 2.206 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.882 (BCF = 762.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.887 (BAF = 771.1)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 1.31E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6606 hours (275.2 days)
Half-Life from Model Lake : 7.218E+004 hours (3008 days)
Removal In Wastewater Treatment:
Total removal: 63.63 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.04 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 0.365 16.8 1000
Water 15.5 900 1000
Soil 83 1.8e+003 1000
Sediment 1.16 8.1e+003 0
Persistence Time: 1.28e+003 hr