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CAS Number: 20425-54-1
SMILES : CC(C)=CCCC(C)CCOC(=O)C
CHEM : (3R)-3,7-dimethyl-6-octen-1-yl acetate
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 237.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0526 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.01 (Mean VP of Antoine & Grain methods)
BP (exp database): 115 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.686
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.004 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-003 atm-m3/mole (2.36E+002 Pa-m3/mole)
Group Method: 6.89E-004 atm-m3/mole (6.99E+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: 2.414E-003 atm-m3/mole (2.446E+002 Pa-m3/mole)
VP: 0.0526 mm Hg (source: MPBPVP)
WS: 5.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: -1.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8273
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9011 (weeks )
Biowin4 (Primary Survey Model) : 3.7906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6207
Biowin6 (MITI Non-Linear Model): 0.7254
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5542
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): 6.69 Pa (0.0502 mm Hg)
Log Koa (Koawin est ): 5.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.48E-007
Octanol/air (Koa) model: 9.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.62E-005
Mackay model : 3.59E-005
Octanol/air (Koa) model: 7.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.1295 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.335 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.6E-005 (Junge-Pankow, Mackay avg)
7.48E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 2409 L/kg (Kow method)
Log Koc: 3.382 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.676 (BCF = 474.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4196 days (HL = 0.3805 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.190 (BCF = 154.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.190 (BAF = 154.9)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.634 hours
Half-Life from Model Lake : 146.8 hours (6.117 days)
Removal In Wastewater Treatment:
Total removal: 65.01 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 55.16 percent
Total to Air: 9.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.112 0.516 1000
Water 20.4 360 1000
Soil 79 720 1000
Sediment 0.403 3.24e+003 0
Persistence Time: 347 hr