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CAS Number:
SMILES : CC1(C2CC3C1(C3C2)C)CC=O
CHEM :
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.167 (Modified Grain method)
VP (Pa, 25 deg C) : 22.3 (Modified Grain method)
Subcooled liquid VP: 0.2 mm Hg (25 deg C, Mod-Grain method)
: 26.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 138.4
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.613 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-005 atm-m3/mole (7.55E+000 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-001 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: 2.608E-004 atm-m3/mole (2.642E+001 Pa-m3/mole)
VP: 0.167 mm Hg (source: MPBPVP)
WS: 138 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -2.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5861
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4343 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5005 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8972
Biowin6 (MITI Non-Linear Model): 0.8675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0354
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): 26.7 Pa (0.2 mm Hg)
Log Koa (Koawin est ): 5.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 1.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-006
Mackay model : 9E-006
Octanol/air (Koa) model: 8.69E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.9937 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.135 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.53E-006 (Junge-Pankow, Mackay avg)
8.69E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.46 L/kg (MCI method)
Log Koc: 1.937 (MCI method)
Koc : 267.4 L/kg (Kow method)
Log Koc: 2.427 (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 = 1.733 (BCF = 54.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0463 days (HL = 1.113 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.040 (BCF = 109.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.040 (BAF = 109.8)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 148.1 hours (6.173 days)
Half-Life from Model Lake : 1724 hours (71.82 days)
Removal In Wastewater Treatment:
Total removal: 7.22 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.81 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.53 10.3 1000
Water 25.4 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.154 8.1e+003 0
Persistence Time: 873 hr