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: 14845-55-7
SMILES : O=C1C(C(C)C)CCC1
CHEM :
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 1.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 176.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 205 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2012
log Kow used: 1.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5186.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.01E-005 atm-m3/mole (9.13E+000 Pa-m3/mole)
Group Method: 4.77E-005 atm-m3/mole (4.83E+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: 1.271E-004 atm-m3/mole (1.288E+001 Pa-m3/mole)
VP: 1.54 mm Hg (source: MPBPVP)
WS: 2.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (KowWin est)
Log Kaw used: -2.434 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6943
Biowin2 (Non-Linear Model) : 0.6821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4762
Biowin6 (MITI Non-Linear Model): 0.5585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2014
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): 187 Pa (1.4 mm Hg)
Log Koa (Koawin est ): 4.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-008
Octanol/air (Koa) model: 6.08E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 4.87E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5957 E-12 cm3/molecule-sec
Half-Life = 0.686 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-007 (Junge-Pankow, Mackay avg)
4.87E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.58 L/kg (MCI method)
Log Koc: 1.668 (MCI method)
Koc : 160.3 L/kg (Kow method)
Log Koc: 2.205 (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 = 0.961 (BCF = 9.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8377 days (HL = 0.1453 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.916 (BCF = 8.249)
Log BAF Arnot-Gobas method (upper trophic) = 0.916 (BAF = 8.249)
log Kow used: 1.96 (estimated)
Volatilization from Water:
Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.94 hours
Half-Life from Model Lake : 257.1 hours (10.71 days)
Removal In Wastewater Treatment:
Total removal: 4.66 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 2.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.13 16.5 1000
Water 30.3 360 1000
Soil 67.4 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 378 hr