This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 830322-14-0
SMILES : OC1CCC(CCC(C)C)CC1
CHEM :
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00519 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.692 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 84.67
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 285.88 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-005 atm-m3/mole (2.05E+000 Pa-m3/mole)
Group Method: 3.01E-005 atm-m3/mole (3.05E+000 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: 1.374E-005 atm-m3/mole (1.392E+000 Pa-m3/mole)
VP: 0.00519 mm Hg (source: MPBPVP)
WS: 84.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -3.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.033
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8252
Biowin2 (Non-Linear Model) : 0.8466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9828 (weeks )
Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5194
Biowin6 (MITI Non-Linear Model): 0.5247
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2947
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.661 Pa (0.00496 mm Hg)
Log Koa (Koawin est ): 7.033
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E-006
Octanol/air (Koa) model: 2.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000164
Mackay model : 0.000363
Octanol/air (Koa) model: 0.000212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2217 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.089 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000263 (Junge-Pankow, Mackay avg)
0.000212 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.3 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 499.5 L/kg (Kow method)
Log Koc: 2.699 (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 = 2.270 (BCF = 186.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0650 days (HL = 0.8609 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.417 (BCF = 261.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.417 (BAF = 261.3)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.72 hours (1.113 days)
Half-Life from Model Lake : 400.9 hours (16.7 days)
Removal In Wastewater Treatment:
Total removal: 28.82 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.35 percent
Total to Air: 1.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 10.2 1000
Water 25.5 360 1000
Soil 73.1 720 1000
Sediment 0.221 3.24e+003 0
Persistence Time: 432 hr